# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eucl2abs
_database_code_depnum_ccdc_archive 'CCDC 2360865'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 europium(II) dichloride dihydrate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Cl2 Eu O2'
_chemical_formula_weight         258.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.636(3)
_cell_length_b                   6.358(2)
_cell_length_c                   6.637(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.81(3)
_cell_angle_gamma                90.00
_cell_volume                     472.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3057
_cell_measurement_theta_min      3.1837
_cell_measurement_theta_max      29.8132

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2099
_exptl_crystal_size_mid          0.1207
_exptl_crystal_size_min          0.0597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    14.244
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3765
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         29.88
_reflns_number_total             653
_reflns_number_gt                642
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0157P)²+0.8993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         653
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0333
_refine_ls_wR_factor_gt          0.0331
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.0000 0.25629(2) 0.2500 0.00612(7) Uani 1 2 d S . .
Cl Cl 0.14615(4) 0.09255(8) 0.65268(8) 0.00749(11) Uani 1 1 d . . .
O O 0.10970(15) 0.5818(3) 0.4732(3) 0.0087(3) Uani 1 1 d . . .
H1 H 0.116(3) 0.686(7) 0.391(6) 0.024(9) Uiso 1 1 d . . .
H2 H 0.174(3) 0.552(6) 0.531(6) 0.030(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.00995(10) 0.00432(10) 0.00377(10) 0.000 0.00135(7) 0.000
Cl 0.0094(2) 0.0073(2) 0.0053(2) 0.00019(17) 0.00121(18) 0.00019(17)
O 0.0079(7) 0.0080(8) 0.0100(8) 0.0014(6) 0.0020(6) -0.0004(6)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O 2.6604(18) . yes
Eu O 2.6604(18) 2 ?
Eu O 2.7093(18) 6_565 yes
Eu O 2.7093(18) 5_566 ?
Eu Cl 2.9397(11) 2 ?
Eu Cl 2.9397(11) . yes
Eu Cl 2.9710(8) 5_556 ?
Eu Cl 2.9710(8) 6 yes
Cl Eu 2.9710(8) 5_556 ?
O Eu 2.7093(18) 5_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Eu O 77.85(8) . 2 ?
O Eu O 80.72(4) . 6_565 ?
O Eu O 64.54(6) 2 6_565 ?
O Eu O 64.54(6) . 5_566 ?
O Eu O 80.72(4) 2 5_566 ?
O Eu O 135.34(7) 6_565 5_566 ?
O Eu Cl 148.51(4) . 2 ?
O Eu Cl 72.44(5) 2 2 ?
O Eu Cl 77.34(4) 6_565 2 ?
O Eu Cl 119.22(4) 5_566 2 ?
O Eu Cl 72.44(5) . . ?
O Eu Cl 148.51(4) 2 . ?
O Eu Cl 119.22(4) 6_565 . ?
O Eu Cl 77.34(4) 5_566 . ?
Cl Eu Cl 138.52(3) 2 . ?
O Eu Cl 132.52(4) . 5_556 ?
O Eu Cl 119.05(4) 2 5_556 ?
O Eu Cl 146.54(4) 6_565 5_556 ?
O Eu Cl 74.51(4) 5_566 5_556 ?
Cl Eu Cl 73.12(2) 2 5_556 ?
Cl Eu Cl 76.21(3) . 5_556 ?
O Eu Cl 119.05(4) . 6 ?
O Eu Cl 132.52(4) 2 6 ?
O Eu Cl 74.51(4) 6_565 6 ?
O Eu Cl 146.54(4) 5_566 6 ?
Cl Eu Cl 76.21(3) 2 6 ?
Cl Eu Cl 73.12(2) . 6 ?
Cl Eu Cl 83.42(3) 5_556 6 ?
Eu Cl Eu 103.79(3) . 5_556 ?
Eu O Eu 115.46(6) . 5_566 ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.435
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.172
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eubr
_database_code_depnum_ccdc_archive 'CCDC 2360866'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Europium dibromide monohydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br2 H2 Eu O'
_chemical_formula_weight         329.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.3490(10)
_cell_length_b                   4.2780(10)
_cell_length_c                   9.1440(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     443.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    2175
_cell_measurement_theta_min      4.2130
_cell_measurement_theta_max      29.6830

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    31.926
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            3250
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         29.739
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             667
_reflns_number_gt                632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00640(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         667
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0123
_refine_ls_wR_factor_ref         0.0258
_refine_ls_wR_factor_gt          0.0253
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.31119(2) 0.250000 0.61268(2) 0.00689(7) Uani 1 2 d S T P . .
Br1 Br 0.39962(3) 0.750000 0.38436(3) 0.00694(8) Uani 1 2 d S T P . .
Br2 Br 0.38339(2) 0.750000 0.84689(3) 0.00707(8) Uani 1 2 d S T P . .
OW O 0.1732(2) 0.750000 0.6123(3) 0.0092(5) Uani 1 2 d S T P . .
H1 H 0.133(4) 0.750000 0.670(5) 0.036(15) Uiso 1 2 d S . P . .
H2 H 0.139(4) 0.750000 0.538(6) 0.052(17) Uiso 1 2 d S . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.00841(9) 0.00531(10) 0.00697(10) 0.000 -0.00047(5) 0.000
Br1 0.00690(15) 0.00704(17) 0.00688(15) 0.000 0.00032(10) 0.000
Br2 0.00658(14) 0.00805(17) 0.00659(15) 0.000 0.00005(11) 0.000
OW 0.0087(11) 0.0111(13) 0.0079(13) 0.000 0.0016(10) 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu OW 2.6508(16) 1_545 ?
Eu OW 2.6508(16) . yes
Eu Br2 3.1357(4) 1_545 ?
Eu Br2 3.1357(4) . yes
Eu Br1 3.1530(4) 1_545 ?
Eu Br1 3.1530(4) . yes
Eu Br1 3.2822(4) 5_666 ?
Eu Br2 3.2838(4) 2_564 yes
Eu Br1 3.4489(4) 2_565 yes
Eu Eu 4.2780(10) 1_565 yes
Eu Eu 4.2780(10) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
OW Eu OW 107.60(9) 1_545 . ?
OW Eu Br2 66.72(5) 1_545 1_545 ?
OW Eu Br2 134.89(6) . 1_545 ?
OW Eu Br2 134.89(6) 1_545 . ?
OW Eu Br2 66.72(5) . . ?
Br2 Eu Br2 86.022(17) 1_545 . ?
OW Eu Br1 68.88(5) 1_545 1_545 ?
OW Eu Br1 137.26(6) . 1_545 ?
Br2 Eu Br1 84.623(15) 1_545 1_545 ?
Br2 Eu Br1 146.288(10) . 1_545 ?
OW Eu Br1 137.26(6) 1_545 . ?
OW Eu Br1 68.88(5) . . ?
Br2 Eu Br1 146.288(10) 1_545 . ?
Br2 Eu Br1 84.623(14) . . ?
Br1 Eu Br1 85.439(17) 1_545 . ?
OW Eu Br1 126.20(5) 1_545 5_666 ?
OW Eu Br1 126.20(5) . 5_666 ?
Br2 Eu Br1 74.521(7) 1_545 5_666 ?
Br2 Eu Br1 74.520(7) . 5_666 ?
Br1 Eu Br1 71.772(8) 1_545 5_666 ?
Br1 Eu Br1 71.771(8) . 5_666 ?
OW Eu Br2 66.53(5) 1_545 2_564 ?
OW Eu Br2 66.53(5) . 2_564 ?
Br2 Eu Br2 132.935(7) 1_545 2_564 ?
Br2 Eu Br2 132.936(7) . 2_564 ?
Br1 Eu Br2 73.974(9) 1_545 2_564 ?
Br1 Eu Br2 73.975(9) . 2_564 ?
Br1 Eu Br2 132.729(9) 5_666 2_564 ?
OW Eu Br1 65.88(5) 1_545 2_565 ?
OW Eu Br1 65.88(5) . 2_565 ?
Br2 Eu Br1 71.900(9) 1_545 2_565 ?
Br2 Eu Br1 71.900(8) . 2_565 ?
Br1 Eu Br1 134.245(7) 1_545 2_565 ?
Br1 Eu Br1 134.245(8) . 2_565 ?
Br1 Eu Br1 133.450(7) 5_666 2_565 ?
Br2 Eu Br1 93.821(12) 2_564 2_565 ?
OW Eu Eu 143.80(5) 1_545 1_565 ?
OW Eu Eu 36.20(5) . 1_565 ?
Br2 Eu Eu 133.011(9) 1_545 1_565 ?
Br2 Eu Eu 46.989(9) . 1_565 ?
Br1 Eu Eu 132.720(8) 1_545 1_565 ?
Br1 Eu Eu 47.281(9) . 1_565 ?
Br1 Eu Eu 90.0 5_666 1_565 ?
Br2 Eu Eu 90.0 2_564 1_565 ?
Br1 Eu Eu 90.0 2_565 1_565 ?
OW Eu Eu 36.20(5) 1_545 1_545 ?
OW Eu Eu 143.80(5) . 1_545 ?
Br2 Eu Eu 46.989(8) 1_545 1_545 ?
Br2 Eu Eu 133.011(9) . 1_545 ?
Br1 Eu Eu 47.280(8) 1_545 1_545 ?
Br1 Eu Eu 132.719(8) . 1_545 ?
Br1 Eu Eu 90.0 5_666 1_545 ?
Br2 Eu Eu 90.0 2_564 1_545 ?
Br1 Eu Eu 90.0 2_565 1_545 ?
Eu Eu Eu 180.0 1_565 1_545 ?
Eu Br1 Eu 85.439(17) 1_565 . ?
Eu Br1 Eu 108.228(8) 1_565 5_666 ?
Eu Br1 Eu 108.229(8) . 5_666 ?
Eu Br1 Eu 104.843(9) 1_565 2_564 ?
Eu Br1 Eu 104.842(9) . 2_564 ?
Eu Br1 Eu 134.394(10) 5_666 2_564 ?
Eu Br2 Eu 86.022(17) 1_565 . ?
Eu Br2 Eu 109.255(9) 1_565 2_565 ?
Eu Br2 Eu 109.254(9) . 2_565 ?
Eu OW Eu 107.60(9) . 1_565 ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.157

_shelx_res_file                  
;
TITL eubr in Pnma
    eubr.res
    created by SHELXL-2018/3 at 21:23:24 on 12-Nov-2022
CELL 0.71073  11.349   4.278   9.144  90.000  90.000  90.000
ZERR    4.00   0.001   0.001   0.001   0.000   0.000   0.000
LATT  1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, 0.5-Z
SFAC O H BR EU
UNIT 4 8 8 4
L.S. 10
ACTA 55
WGHT    0.008200
EXTI    0.006398
FVAR       2.87738
EU    4    0.311193    0.250000    0.612685    10.50000    0.00841    0.00531 =
         0.00697    0.00000   -0.00047    0.00000
BR1   3    0.399616    0.750000    0.384360    10.50000    0.00690    0.00704 =
         0.00688    0.00000    0.00032    0.00000
BR2   3    0.383386    0.750000    0.846886    10.50000    0.00658    0.00805 =
         0.00659    0.00000    0.00005    0.00000
OW    1    0.173239    0.750000    0.612274    10.50000    0.00867    0.01106 =
         0.00786    0.00000    0.00163    0.00000
H1    2    0.133407    0.750000    0.669743    10.50000    0.03582
H2    2    0.139209    0.750000    0.538136    10.50000    0.05176
HKLF 4




REM  eubr in Pnma
REM wR2 = 0.0258, GooF = S = 1.127, Restrained GooF = 1.127 for all data
REM R1 = 0.0123 for 632 Fo > 4sig(Fo) and 0.0140 for all 667 data
REM 32 parameters refined using 0 restraints

END

WGHT      0.0082      0.0000

REM Highest difference peak  0.723,  deepest hole -0.573,  1-sigma level  0.157
Q1    1   0.3759  0.7500  0.6686  10.50000  0.05    0.72
Q2    1   0.2652  0.0890  0.6136  11.00000  0.05    0.71
Q3    1   0.3663  0.1193  0.6137  11.00000  0.05    0.69
Q4    1   0.3089  0.7500  0.3870  10.50000  0.05    0.67
Q5    1   0.3450  0.7500  0.2972  10.50000  0.05    0.64
Q6    1   0.3087  0.0082  0.6995  11.00000  0.05    0.58
Q7    1  -0.0013  0.7500  0.4901  10.50000  0.05    0.57
Q8    1   0.3594  0.7500  0.5548  10.50000  0.05    0.53
Q9    1   0.3964  0.7500  1.0066  10.50000  0.05    0.53
Q10   1   0.3547  0.2500  0.5419  10.50000  0.05    0.52
Q11   1   0.3015  0.2500  0.4535  10.50000  0.05    0.52
Q12   1   0.3531  0.9059  0.3800  11.00000  0.05    0.50
Q13   1   0.4549  0.8926  0.3820  11.00000  0.05    0.50
Q14   1   0.3107  0.7500  0.8606  10.50000  0.05    0.49
Q15   1   0.3028  0.2500  0.7651  10.50000  0.05    0.49
Q16   1   0.3545  0.7500  0.9734  10.50000  0.05    0.48
Q17   1   0.4317  0.2500  0.7446  10.50000  0.05    0.48
Q18   1   0.3164  0.0247  0.5125  11.00000  0.05    0.47
Q19   1   0.3548  0.7500  0.7953  10.50000  0.05    0.47
Q20   1   0.3978  0.2500  0.6413  10.50000  0.05    0.46
;
_shelx_res_checksum              69927

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eubr6
_database_code_depnum_ccdc_archive 'CCDC 2360867'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'europium dibromide hexahydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br2 H12 Eu O6'
_chemical_formula_weight         419.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   8.200(2)
_cell_length_b                   8.200(2)
_cell_length_c                   4.1380(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     240.96(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    3247
_cell_measurement_theta_min      4.9540
_cell_measurement_theta_max      29.3470

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_F_000             193
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    14.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            3999
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.927
_diffrn_reflns_theta_max         29.946
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             454
_reflns_number_gt                453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+0.0146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.103(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         454
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0290
_refine_ls_wR_factor_gt          0.0289
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.000000 0.000000 0.500000 0.00651(13) Uani 1 6 d S T P . .
Br Br -0.333333 0.333333 0.06639(8) 0.01044(13) Uani 1 3 d S T P . .
O1W O -0.2134(3) 0.000000 0.000000 0.0103(5) Uani 1 2 d S T P . .
O2W O 0.3124(3) 0.000000 0.500000 0.0131(6) Uani 1 2 d S T P . .
H1W1 H -0.320(6) -0.091(6) 0.013(9) 0.031(11) Uiso 1 1 d . . . . .
H1W2 H 0.402(5) 0.065(5) 0.419(11) 0.032(12) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.00676(14) 0.00676(14) 0.00600(16) 0.000 0.000 0.00338(7)
Br 0.00956(15) 0.00956(15) 0.0122(2) 0.000 0.000 0.00478(8)
O1W 0.0091(9) 0.0089(12) 0.0129(11) -0.0003(9) -0.0002(4) 0.0045(6)
O2W 0.0094(10) 0.0131(14) 0.0179(16) 0.0044(10) 0.0022(5) 0.0065(7)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O2W 2.562(3) 3 ?
Eu O2W 2.562(3) 2 ?
Eu O2W 2.562(3) . yes
Eu O1W 2.7100(19) 3_556 ?
Eu O1W 2.7100(19) . yes
Eu O1W 2.7100(19) 2 ?
Eu O1W 2.7100(19) 1_556 ?
Eu O1W 2.7100(19) 2_556 ?
Eu O1W 2.7100(19) 3 ?
Eu Eu 4.1380(10) 1_556 ?
Eu Eu 4.1380(10) 1_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Eu O2W 120.0 3 2 ?
O2W Eu O2W 120.0 3 . ?
O2W Eu O2W 120.0 2 . ?
O2W Eu O1W 130.23(5) 3 3_556 ?
O2W Eu O1W 71.161(19) 2 3_556 ?
O2W Eu O1W 71.161(19) . 3_556 ?
O2W Eu O1W 71.161(19) 3 . ?
O2W Eu O1W 71.161(19) 2 . ?
O2W Eu O1W 130.23(5) . . ?
O1W Eu O1W 142.32(4) 3_556 . ?
O2W Eu O1W 71.161(19) 3 2 ?
O2W Eu O1W 130.23(5) 2 2 ?
O2W Eu O1W 71.161(19) . 2 ?
O1W Eu O1W 142.32(4) 3_556 2 ?
O1W Eu O1W 68.02(7) . 2 ?
O2W Eu O1W 71.161(19) 3 1_556 ?
O2W Eu O1W 71.161(19) 2 1_556 ?
O2W Eu O1W 130.23(5) . 1_556 ?
O1W Eu O1W 68.02(7) 3_556 1_556 ?
O1W Eu O1W 99.54(9) . 1_556 ?
O1W Eu O1W 142.32(4) 2 1_556 ?
O2W Eu O1W 71.161(19) 3 2_556 ?
O2W Eu O1W 130.23(5) 2 2_556 ?
O2W Eu O1W 71.161(19) . 2_556 ?
O1W Eu O1W 68.02(7) 3_556 2_556 ?
O1W Eu O1W 142.32(4) . 2_556 ?
O1W Eu O1W 99.54(9) 2 2_556 ?
O1W Eu O1W 68.02(7) 1_556 2_556 ?
O2W Eu O1W 130.23(5) 3 3 ?
O2W Eu O1W 71.161(19) 2 3 ?
O2W Eu O1W 71.161(19) . 3 ?
O1W Eu O1W 99.54(9) 3_556 3 ?
O1W Eu O1W 68.02(7) . 3 ?
O1W Eu O1W 68.02(7) 2 3 ?
O1W Eu O1W 142.32(4) 1_556 3 ?
O1W Eu O1W 142.32(4) 2_556 3 ?
O2W Eu Eu 90.0 3 1_556 ?
O2W Eu Eu 90.0 2 1_556 ?
O2W Eu Eu 90.0 . 1_556 ?
O1W Eu Eu 40.23(5) 3_556 1_556 ?
O1W Eu Eu 139.77(5) . 1_556 ?
O1W Eu Eu 139.77(5) 2 1_556 ?
O1W Eu Eu 40.23(5) 1_556 1_556 ?
O1W Eu Eu 40.23(5) 2_556 1_556 ?
O1W Eu Eu 139.77(5) 3 1_556 ?
O2W Eu Eu 90.0 3 1_554 ?
O2W Eu Eu 90.0 2 1_554 ?
O2W Eu Eu 90.0 . 1_554 ?
O1W Eu Eu 139.77(5) 3_556 1_554 ?
O1W Eu Eu 40.23(5) . 1_554 ?
O1W Eu Eu 40.23(5) 2 1_554 ?
O1W Eu Eu 139.77(5) 1_556 1_554 ?
O1W Eu Eu 139.77(5) 2_556 1_554 ?
O1W Eu Eu 40.23(5) 3 1_554 ?
Eu Eu Eu 180.0 1_556 1_554 ?
Eu O1W Eu 99.54(9) . 1_554 ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.098

_shelx_res_file                  
;
TITL eubr6 in P321
    eubr6.res
    created by SHELXL-2018/3 at 00:30:17 on 04-Dec-2022
CELL 0.71073   8.200    8.200   4.138  90.000  90.000 120.000
ZERR    1.00   0.002   0.002   0.001   0.000   0.000   0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SFAC O H BR EU
UNIT 6 12 2 1

L.S. 10
acta 55
WGHT    0.015800    0.014600
EXTI    0.103453
FVAR      10.42009
EU    4    0.000000    0.000000    0.500000    10.16667    0.00676    0.00676 =
         0.00600    0.00000    0.00000    0.00338
BR    3   -0.333333    0.333333    0.066394    10.33333    0.00956    0.00956 =
         0.01221    0.00000    0.00000    0.00478
O1W   1   -0.213437    0.000000    0.000000    10.50000    0.00909    0.00893 =
         0.01285   -0.00031   -0.00016    0.00447
O2W   1    0.312429    0.000000    0.500000    10.50000    0.00944    0.01309 =
         0.01790    0.00436    0.00218    0.00654
H1W1  2   -0.319630   -0.090812    0.013153    11.00000    0.03138
H1W2  2    0.401671    0.064554    0.419293    11.00000    0.03190
HKLF 4




REM  eubr6 in P321
REM wR2 = 0.0290, GooF = S = 1.133, Restrained GooF = 1.133 for all data
REM R1 = 0.0115 for 453 Fo > 4sig(Fo) and 0.0116 for all 454 data
REM 25 parameters refined using 0 restraints

END

WGHT      0.0159      0.0146

REM Highest difference peak  0.461,  deepest hole -0.513,  1-sigma level  0.098
Q1    1   0.0572  0.1212  0.3830  11.00000  0.05    0.46
Q2    1  -0.4548  0.2641 -0.0612  11.00000  0.05    0.39
Q3    1  -0.2863 -0.0072  0.3389  11.00000  0.05    0.27
Q4    1  -0.3554 -0.0196 -0.1131  11.00000  0.05    0.27
Q5    1  -0.3412 -0.0787  0.4234  11.00000  0.05    0.25
Q6    1   0.5412  0.1016  0.5876  11.00000  0.05    0.24
Q7    1  -0.2436 -0.0066  0.1868  11.00000  0.05    0.23
Q8    1   0.2972  0.1401  0.3130  11.00000  0.05    0.22
Q9    1   0.4407  0.1558  0.5826  11.00000  0.05    0.22
Q10   1   0.2526 -0.0193  0.3482  11.00000  0.05    0.22
Q11   1  -0.1705 -0.1705  0.0000  10.50000  0.05    0.22
Q12   1  -0.4582  0.2037  0.2490  11.00000  0.05    0.21
Q13   1   0.4612  0.3040  0.5718  11.00000  0.05    0.20
Q14   1  -0.4658 -0.0534  0.1586  11.00000  0.05    0.20
Q15   1  -0.4016  0.2036  0.1720  11.00000  0.05    0.20
Q16   1  -0.0849  0.0621  0.0698  11.00000  0.05    0.20
Q17   1  -0.3333  0.3333  0.3771  10.33333  0.05    0.19
Q18   1  -0.4392 -0.2117  0.0925  11.00000  0.05    0.19
Q19   1  -0.4664 -0.1174  0.1441  11.00000  0.05    0.19
Q20   1  -0.3951 -0.3064  0.1172  11.00000  0.05    0.19
;
_shelx_res_checksum              90452

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eui23
_database_code_depnum_ccdc_archive 'CCDC 2360868'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'europium diiodide hexahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu H12 I2 O6'
_chemical_formula_weight         513.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   8.565(2)
_cell_length_b                   8.565(2)
_cell_length_c                   4.2410(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     269.43(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    3851
_cell_measurement_theta_min      2.7330
_cell_measurement_theta_max      29.5680

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.167
_exptl_crystal_F_000             229
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    11.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.50a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            5433
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         29.780
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             514
_reflns_number_gt                510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.3917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         514
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_restrained_S_all      1.409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.000000 0.000000 0.500000 0.0071(2) Uani 1 6 d S T P . .
I I -0.333333 0.333333 -0.05016(16) 0.0100(2) Uani 1 3 d S T P . .
O1W O -0.2013(10) 0.000000 0.000000 0.0102(15) Uani 1 2 d S T P . .
O2W O 0.2990(11) 0.000000 0.500000 0.0131(17) Uani 1 2 d S T P . .
H1W1 H -0.31(2) -0.091(19) -0.03(4) 0.06(5) Uiso 1 1 d . . . . .
H1W2 H 0.42(2) 0.10(2) 0.47(4) 0.04(4) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.0067(3) 0.0067(3) 0.0077(4) 0.000 0.000 0.00336(14)
I 0.0100(3) 0.0100(3) 0.0101(4) 0.000 0.000 0.00502(14)
O1W 0.008(3) 0.011(4) 0.013(4) -0.001(3) -0.0003(16) 0.0053(18)
O2W 0.011(3) 0.014(4) 0.015(4) -0.005(3) -0.0025(17) 0.007(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O2W 2.561(9) 3 ?
Eu O2W 2.561(9) 2 ?
Eu O2W 2.561(9) . yes
Eu O1W 2.733(5) 3_556 ?
Eu O1W 2.733(5) 2 ?
Eu O1W 2.733(5) 2_556 ?
Eu O1W 2.733(5) 1_556 ?
Eu O1W 2.733(5) 3 ?
Eu O1W 2.733(5) . yes
Eu Eu 4.2410(10) 1_556 yes
Eu Eu 4.2410(10) 1_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Eu O2W 120.000(1) 3 2 ?
O2W Eu O2W 120.0 3 . ?
O2W Eu O2W 120.000(1) 2 . ?
O2W Eu O1W 129.12(14) 3 3_556 ?
O2W Eu O1W 71.61(6) 2 3_556 ?
O2W Eu O1W 71.61(6) . 3_556 ?
O2W Eu O1W 71.61(6) 3 2 ?
O2W Eu O1W 129.12(14) 2 2 ?
O2W Eu O1W 71.61(6) . 2 ?
O1W Eu O1W 143.22(12) 3_556 2 ?
O2W Eu O1W 71.61(6) 3 2_556 ?
O2W Eu O1W 129.12(14) 2 2_556 ?
O2W Eu O1W 71.61(6) . 2_556 ?
O1W Eu O1W 66.2(2) 3_556 2_556 ?
O1W Eu O1W 101.8(3) 2 2_556 ?
O2W Eu O1W 71.61(6) 3 1_556 ?
O2W Eu O1W 71.61(6) 2 1_556 ?
O2W Eu O1W 129.12(14) . 1_556 ?
O1W Eu O1W 66.2(2) 3_556 1_556 ?
O1W Eu O1W 143.22(12) 2 1_556 ?
O1W Eu O1W 66.2(2) 2_556 1_556 ?
O2W Eu O1W 129.12(14) 3 3 ?
O2W Eu O1W 71.61(6) 2 3 ?
O2W Eu O1W 71.61(6) . 3 ?
O1W Eu O1W 101.8(3) 3_556 3 ?
O1W Eu O1W 66.2(2) 2 3 ?
O1W Eu O1W 143.22(12) 2_556 3 ?
O1W Eu O1W 143.22(12) 1_556 3 ?
O2W Eu O1W 71.61(6) 3 . ?
O2W Eu O1W 71.61(6) 2 . ?
O2W Eu O1W 129.12(14) . . ?
O1W Eu O1W 143.22(12) 3_556 . ?
O1W Eu O1W 66.2(2) 2 . ?
O1W Eu O1W 143.22(12) 2_556 . ?
O1W Eu O1W 101.8(3) 1_556 . ?
O1W Eu O1W 66.2(2) 3 . ?
O2W Eu Eu 90.000(1) 3 1_556 ?
O2W Eu Eu 90.0 2 1_556 ?
O2W Eu Eu 90.0 . 1_556 ?
O1W Eu Eu 39.12(14) 3_556 1_556 ?
O1W Eu Eu 140.88(14) 2 1_556 ?
O1W Eu Eu 39.12(14) 2_556 1_556 ?
O1W Eu Eu 39.12(14) 1_556 1_556 ?
O1W Eu Eu 140.88(14) 3 1_556 ?
O1W Eu Eu 140.88(14) . 1_556 ?
O2W Eu Eu 90.000(1) 3 1_554 ?
O2W Eu Eu 90.0 2 1_554 ?
O2W Eu Eu 90.0 . 1_554 ?
O1W Eu Eu 140.88(14) 3_556 1_554 ?
O1W Eu Eu 39.12(14) 2 1_554 ?
O1W Eu Eu 140.88(14) 2_556 1_554 ?
O1W Eu Eu 140.88(14) 1_556 1_554 ?
O1W Eu Eu 39.12(14) 3 1_554 ?
O1W Eu Eu 39.12(14) . 1_554 ?
Eu Eu Eu 180.0 1_556 1_554 ?
Eu O1W Eu 101.8(3) . 1_554 ?

_refine_diff_density_max         2.842
_refine_diff_density_min         -3.693
_refine_diff_density_rms         0.229
# start Validation Reply Form
_vrf_PLAT972_eui23               
;
PROBLEM: Check Calcd Resid. Dens.  1.72Ang From O1W            -3.83 eA-3  
RESPONSE: This is probably an effect of strong absorption and slight misassessment of the
crystal habit
;
# end Validation Reply Form

_shelx_res_file                  
;
TITL euI6 in P321
    eui23.res
    created by SHELXL-2018/3 at 18:04:44 on 31-Jan-2024
CELL 0.71073   8.565    8.565   4.241  90.000  90.000 120.000
ZERR    1.00   0.002   0.002   0.001   0.000   0.000   0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SFAC O H i EU
UNIT 6 12 2 1

L.S. 10
acta 55
WGHT    0.000000    2.391700
EXTI    0.020736
FVAR       6.69662
EU    4    0.000000    0.000000    0.500000    10.16667    0.00672    0.00672 =
         0.00771    0.00000    0.00000    0.00336
I     3   -0.333333    0.333333   -0.050156    10.33333    0.01004    0.01004 =
         0.01007    0.00000    0.00000    0.00502
O1W   1   -0.201324    0.000000    0.000000    10.50000    0.00802    0.01062 =
         0.01289   -0.00061   -0.00031    0.00531
O2W   1    0.299007    0.000000    0.500000    10.50000    0.01099    0.01423 =
         0.01518   -0.00492   -0.00246    0.00711
H1W1  2   -0.305095   -0.091435   -0.025204    11.00000    0.05692
H1W2  2    0.415881    0.095964    0.473448    11.00000    0.04032
HKLF 4




REM  euI6 in P321
REM wR2 = 0.0511, GooF = S = 1.409, Restrained GooF = 1.409 for all data
REM R1 = 0.0207 for 510 Fo > 4sig(Fo) and 0.0209 for all 514 data
REM 25 parameters refined using 0 restraints

END

WGHT      0.0000      2.3928

REM Highest difference peak  2.842,  deepest hole -3.693,  1-sigma level  0.229
Q1    1   0.0000  0.0000  0.1646  10.33333  0.05    2.84
Q2    1  -0.3333  0.3333  0.3961  10.33333  0.05    2.54
Q3    1  -0.3333  0.3333 -0.2721  10.33333  0.05    2.03
Q4    1  -0.3333  0.3333  0.1004  10.33333  0.05    1.84
Q5    1  -0.3743 -0.0445  0.0843  11.00000  0.05    0.62
Q6    1   0.6194  0.2367  0.5477  11.00000  0.05    0.49
Q7    1  -0.0898  0.0000  0.0000  10.50000  0.05    0.45
Q8    1   0.0766  0.0424  0.4166  11.00000  0.05    0.45
Q9    1  -0.2276  0.3959 -0.0928  11.00000  0.05    0.44
Q10   1  -0.2202  0.3170  0.0335  11.00000  0.05    0.41
Q11   1  -0.3792 -0.0414  0.4562  11.00000  0.05    0.41
Q12   1  -0.4618  0.3131  0.0260  11.00000  0.05    0.38
Q13   1  -0.3421  0.5233 -0.0001  11.00000  0.05    0.35
Q14   1   0.5136  0.1931  0.4204  11.00000  0.05    0.34
Q15   1  -0.5024 -0.1287  0.0475  11.00000  0.05    0.33
Q16   1  -0.4629 -0.1537  0.0581  11.00000  0.05    0.33
Q17   1  -0.1846 -0.1520 -0.1000  11.00000  0.05    0.32
Q18   1  -0.1526 -0.0653  0.1367  11.00000  0.05    0.31
Q19   1  -0.2619  0.4757 -0.1601  11.00000  0.05    0.31
Q20   1   0.5242  0.3128  0.4183  11.00000  0.05    0.31
;
_shelx_res_checksum              141

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/methanol'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eucl6
_database_code_depnum_ccdc_archive 'CCDC 2360869'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Starynowicz'
;Uniwersytet Wroclawski, Wydzial Chemii
Poland
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;

_audit_creation_date             '11-Mar-24 T17:15:17-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_sum            'Cl2 Eu H12 O6'
_chemical_formula_weight         330.96


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_space_group_IT_number           150
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 3 2 1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 +Y,+X,-Z
5 +X-Y,-Y,-Z
6 -X,-X+Y,-Z

_cell_length_a                   7.923(2)
_cell_length_b                   7.923(2)
_cell_length_c                   4.0890(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     222.29(10)
_cell_measurement_temperature    79.9(6)
_cell_measurement_reflns_used    17139
_cell_measurement_theta_min      2.9440
_cell_measurement_theta_max      57.3120
_cell_formula_units_Z            1.00

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.047
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            colourless
_exptl_crystal_F_000             157


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.632
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.50a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.760
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      79.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            27961
_reflns_number_total             2091
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.9680
_diffrn_reflns_theta_max         57.4797
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measurement_method       'ω scans'


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXS

_computing_structure_refinement  'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'A. Volkov, P. Macchi, xd.bnk_PBE-QZ4P-ZORA'
O O 0.0110 0.0060 'A. Volkov, P. Macchi, xd.bnk_PBE-QZ4P-ZORA'
Cl Cl 0.1480 0.1590 'A. Volkov, P. Macchi, xd.bnk_PBE-QZ4P-ZORA'
Eu Eu -0.1580 3.6680 'A. Volkov, P. Macchi, xd.bnk_PBE-QZ4P-ZORA'

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        calc w = 1/[s²(Fo)]
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_extinction_expression 
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_coef       0.058(6)
_refine_ls_number_reflns         2091
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.009
_refine_ls_R_factor_gt           0.009
_refine_ls_wR_factor_ref         0.011
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_shift/su_max          0.0
_refine_diff_density_max         0.719
_refine_diff_density_min         -2.856
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_abs_structure_details 
;
 Flack x determined using 921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

_refine_special_details          
;
 Refinement of F against reflections with F>6sigma(F). 
The Flack parameter was calculated by SHELXL conventional refinement. 
;
_reflns_threshold_expression     'F > 6σ(F)'
# start Validation Reply Form
_vrf_REFLE01_eucl6               
;
PROBLEM: The _reflns_threshold_multiplier given is >= 6
RESPONSE: The refinement was against F and the applied threshold is equivalent 
 toI > 3\s(I)
;
# end Validation Reply Form

_reflns_number_gt                2091
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
Eu Eu 0 0 0.5 0.005 Uani 1 6
Cl Cl 0.333333 0.666667 0.08127(4) 0.01 Uani 1 3
O(1W) O 0.22282(9) 0.22282(9) 0 0.009 Uani 1 2
O(2W) O 0.32396(10) 0 0.5 0.012 Uani 1 2
H(1W1) H 0.355836 0.243161 -0.019986 0.019(7) Uiso 1 1
H(1W2) H 0.442737 0.090718 0.380445 0.043(13) Uiso 1 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu 0.005362(17) 0.005362(17) 0.00530(2) 0 0 0.002681(8)
Cl 0.00858(3) 0.00858(3) 0.01214(5) 0 0 0.004290(14)
O(1W) 0.00839(13) 0.00839(13) 0.0113(2) 0.00024(8) -0.00024(8) 0.00413(15)
O(2W) 0.00395(15) 0.0127(3) 0.0146(3) 0.0038(2) 0 0


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Eu 0.51(2) 0.89(4) 0 0 0 0.033(4) 0 0 0 0 0 0 0 0 0 0 -0.005(3) 0.005(3) 0 0 0
0 -0.013(3) 0 0 0 0.76(2) 1.072(18) 1.072(18) 1.072(18) 1.072(18) 1.072(18)
Cl 2.60(4) 0 0 0 0.02(2) 0.026(18) 0 0 0 0 -0.015(16) 0 0 0 0 -0.11(7)
0.001(13) 0 0 0 0 0 0 0 0 0 1.029(10) 1.1(2) 1.1(2) 1.1(2) 1.1(2) 1.1(2)
O(1W) 3.25(9) 0 0 0 0.07(3) 0.017(19) 0 0 -0.046(19) 0.014(18) 0.020(19) 0 0
-0.07(2) -0.001(18) 0 0 0 0 0 0 0 0 0 0 0 0.974(8) 0.92(10) 0.92(10) 0.92(10)
0.92(10) 0.92(10)
O(2W) 3.25(9) 0 0 0 0.05(3) -0.021(19) 0 0 0.02(2) -0.02(2) 0.03(2) 0 0 0.06(2)
-0.010(19) 0 0 0 0 0 0 0 0 0 0 0 0.974(8) 0.92(10) 0.92(10) 0.92(10) 0.92(10)
0.92(10)
H(1W1) 0.75(9) 0 -0.02(4) 0.04(5) 0.33(7) 0.26(8) 0.07(6) -0.06(6) 0.03(6)
0.02(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2
H(1W2) 0.75(9) 0 0.06(7) 0.06(6) 0.17(8) 0.17(10) 0.06(9) -0.19(8) 0.04(7)
-0.04(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
EU DUM0 Z EU O(1W) Y
CL DUM1 Z CL EU Y
O(1W) DUM0 Z O(1W) EU Y
O(2W) EU Z O(2W) H(1W2) Y
H(1W1) O(1W) Z H(1W1) EU Y
H(1W2) O(2W) Z H(1W2) EU Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
EU O(1W) 2.7012(5) 1_555 1_555 yes
EU O(1W) 2.7012(5) 1_555 1_556 no
EU O(1W) 2.7012(5) 1_555 2_555 no
EU O(1W) 2.7012(5) 1_555 2_556 no
EU O(1W) 2.7012(5) 1_555 3_555 no
EU O(1W) 2.7012(5) 1_555 3_556 no
EU O(2W) 2.5668(9) 1_555 1_555 yes
EU O(2W) 2.5668(9) 1_555 2_555 no
EU O(2W) 2.5667(9) 1_555 3_555 no
CL H(1W1) 2.23324 1_555 1_555 no
CL H(1W1) 2.23323 1_555 2_655 no
CL H(1W1) 2.23324 1_555 3_665 no
CL H(1W2) 2.22010 1_555 1_555 no
CL H(1W2) 2.22009 1_555 2_655 no
CL H(1W2) 2.22010 1_555 3_665 no
O(1W) H(1W1) 0.9866 1_555 1_555 no
O(1W) H(1W1) 0.9866 1_555 4_555 no
O(2W) H(1W2) 0.9822 1_555 1_555 no
O(2W) H(1W2) 0.9822 1_555 5_556 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1W) EU O(1W) 98.38(3) 1_555 1_555 1_556 no
O(1W) EU O(1W) 68.94(2) 1_555 1_555 2_555 no
O(1W) EU O(1W) 141.853(10) 1_555 1_555 2_556 no
O(1W) EU O(1W) 68.94(2) 1_555 1_555 3_555 no
O(1W) EU O(1W) 141.853(10) 1_555 1_555 3_556 no
O(1W) EU O(1W) 98.38(3) 1_555 1_555 4_556 no
O(1W) EU O(1W) 68.94(2) 1_555 1_555 5_555 no
O(1W) EU O(1W) 141.853(10) 1_555 1_555 5_556 no
O(1W) EU O(1W) 68.94(2) 1_555 1_555 6_555 no
O(1W) EU O(1W) 141.853(10) 1_555 1_555 6_556 no
O(1W) EU O(2W) 70.927(5) 1_555 1_555 1_555 no
O(1W) EU O(2W) 70.927(5) 1_555 1_555 2_555 no
O(1W) EU O(2W) 130.811(13) 1_555 1_555 3_555 no
O(1W) EU O(2W) 70.927(5) 1_555 1_555 4_556 no
O(1W) EU O(2W) 70.927(5) 1_555 1_555 5_556 no
O(1W) EU O(2W) 130.811(13) 1_555 1_555 6_556 no
O(2W) EU O(2W) 120 1_555 1_555 2_555 no
O(2W) EU O(2W) 120 1_555 1_555 3_555 no
O(2W) EU O(2W) 120 1_555 1_555 4_556 no
O(2W) EU O(2W) 120 1_555 1_555 6_556 no
H(1W1) CL H(1W1) 116.644 1_555 1_555 2_655 no
H(1W1) CL H(1W1) 116.643 1_555 1_555 3_665 no
H(1W1) CL H(1W2) 63.2008 1_555 1_555 1_555 no
H(1W1) CL H(1W2) 154.560 1_555 1_555 2_655 no
H(1W1) CL H(1W2) 81.6228 1_555 1_555 3_665 no
H(1W1) CL H(1W1) 116.644 2_655 1_555 3_665 no
H(1W1) CL H(1W2) 81.6231 2_655 1_555 1_555 no
H(1W1) CL H(1W2) 63.2008 2_655 1_555 2_655 no
H(1W1) CL H(1W2) 154.560 2_655 1_555 3_665 no
H(1W1) CL H(1W2) 154.560 3_665 1_555 1_555 no
H(1W1) CL H(1W2) 81.6231 3_665 1_555 2_655 no
H(1W1) CL H(1W2) 63.2007 3_665 1_555 3_665 no
H(1W2) CL H(1W2) 92.555 1_555 1_555 2_655 no
H(1W2) CL H(1W2) 92.554 1_555 1_555 3_665 no
H(1W2) CL H(1W2) 92.555 2_655 1_555 3_665 no
EU O(1W) EU 98.38(3) 1_554 1_555 1_555 no
EU O(1W) H(1W1) 109.860 1_554 1_555 1_555 no
EU O(1W) H(1W1) 117.717 1_554 1_555 4_555 no
H(1W1) O(1W) H(1W1) 103.99 1_555 1_555 4_555 no
EU O(2W) H(1W2) 126.31 1_555 1_555 1_555 no
EU O(2W) H(1W2) 126.31 1_555 1_555 5_556 no
H(1W2) O(2W) H(1W2) 107.38 1_555 1_555 5_556 no
CL H(1W1) O(1W) 162.53 1_555 1_555 1_555 no
CL H(1W2) O(2W) 165.08 1_555 1_555 1_555 no

_iucr_refine_instructions_details 
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 2016.01 (Jul 08 2016)$          02-Nov-23!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE EUCL6
CELL      7.9230    7.9230    4.0890    90.000    90.000   120.000
WAVE     0.71073
CELLSD    0.0020    0.0020    0.0010     0.000     0.000     0.000
LATT  A P
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
BANK VM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
    MODULE *XDLSM
SELECT  *model 4 2 1 1 based_on F test verbose 1
SELECT  cycle 50 dampk 0.9 cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  deriv lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F  5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
Eu   CHFW CHFW RDSD    2   2   2   2   6   6   6  10  10   7  -2  -6   0   0   0   0   0   0 -0.1580  3.6680  0.722
!7 10.1909 7 10.1909 7 10.1909 7 10.1909 7 10.1909
10 10.1909 7 10.1909 7 10.1909 7 10.1909 7 10.1909
Cl   CHFW CHFW CSZD    2   2  -2   0   6  -6   0   0   0   0   0   0   0   0   0   0   0   0  0.1480  0.1590  0.958
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
Eu       DUM0      Z  Eu       O(1W)    Y   R   4  1   1   4  NO
Cl       DUM1      Z  Cl       Eu       Y   R   2  2   2   3  NO
O(1W)    DUM0      Z  O(1W)    Eu       Y   R   2  3   3   3  NO
O(2W)    Eu        Z  O(2W)    H(1W2)   Y   R   2  3   3   3  NO
H(1W1)   O(1W)     Z  H(1W1)   Eu       Y   R   1  4   4   2  NO
H(1W2)   O(2W)     Z  H(1W2)   Eu       Y   R   1  4   4   2  NO
DUM0      0.0000  0.0000  0.0000
DUM1      0.6667  0.3333  0.5000
END ATOM
!------------------------------------------------------------------------------
!GROUP2   atom1 atom2 ...
KEEP     kappa  1  2  3  4  5
KEEP     charge group1
!KEEP     rigid group1
!RESET    bond C(1) H(1) 1.09 ...
!RESET  bond O(1W) H(1W1) 0.96 O(2W) H(1W2) 0.96
WEIGHT   -2.0 .0 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP     obs 0. 1.d10 *sigobs 6. 1.d06 *sinthl 0. 2.15
PRINT    sinthl .0 2. obs 0. 15. delta 0. 10. *del% 80 100 extcn 80. 100. *abssc
EXTCN    *iso aniso *type_1 type_2 type_3 *distr_g distr_l msc_0  msc_1
!DMSDA    1.1  1.8
FOUR     fmod1 4 4 0 0  fmod2 -1 2 0 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
CON     1 X/3  -1 Y/3 = 0
CON     1 U11/1 -1 U22/1 = 0
CON     1 U11/1 -2 U12/1 = 0
CON     1 U22/1 -2 U12/1 = 0
CON     1 U11/2 -1 U22/2 = 0
CON     1 U11/2 -2 U12/2 = 0
CON     1 U22/2 -2 U12/2 = 0
CON     1 U11/3 -1 U22/3 = 0
CON     1 U13/3  1 U23/3 = 0
CON     1 M1/3  1 M1/5 = 0
CON     1 O3-/1 1 H0/1 = 0
CON     1 M1/4  1 M1/6 = 0
!CON     1 M1/1 1 M2/1 = 0
CON     1 M1/3 -1 M1/4 = 0
!CON     1 C112/1 -1 C122/1 = 0 
!CON     1 D1111/1 -1 D2222/1 = 0
!CON     1 D1111/1 -2 D1112/1 = 0
!CON     1 D2222/1 -2 D1112/1 = 0
!CON     1 D1111/1 -2 D1222/1 = 0
!CON     1 D2222/1 -2 D1222/1 = 0
!CON     1 D1112/1 -1 D1222/1 = 0
!CON     1 D1113/1  1 D2223/1 = 0
!CON     1 D1111/1 -2 D1122/1 = 0
!CON     1 D2222/1 -2 D1122/1 = 0
!CON     1 D1133/1 -1 D2233/1 = 0
!CON     1 D1113/1 -2 D1123/1 = 0
!CON     1 D2223/1  2 D1123/1 = 0
!CON     1 D1113/1  2 D1223/1 =0
!CON     1 D2223/1 -2 D1223/1 = 0
!CON     1 D1133/1 -2 D1233/1 = 0
!CON     1 D2233/1 -2 D1233/1 = 0
!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
Eu      000 111100 0001100000 111111010111111 11 000 10000 0000001 100001000
Cl      001 111100 0000000000 000000000000000 10 001 10000 1000011 100001100
O(1W)   110 111111 0000000000 000000000000000 10 001 10011 1001100 100110011
O(2W)   100 111001 0000000000 000000000000000 10 001 10011 1001100 100110011
H(1W1)  000 100000 0000000000 000000000000000 10 111 11111 0000000 000000000
H(1W2)  000 100000 0000000000 000000000000000 10 111 11111 0000000 000000000
KAPPA   111111
KAPPA   111111
KAPPA   111111
KAPPA   000000
EXTCN   1000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
   END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0.0 *snlmax 2.15  sig 6. phase 0.
SELECT   gridsize 0.1 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print *snlmin 0.0 *snlmax 2.15
GRID     *3-points perp cryst
!ATOM     label Eu symm 1 trans 0 0 0 *mark on plot
!ATOM     label O(1W) symm 1 trans 0 0 0 *mark on plot
!ATOM     label O(2W) symm 1 trans 0 0 0 *mark on plot
ATOM     label Cl symm 1 trans 0 0 0 *mark on plot
ATOM     label O(1W)  symm 1 trans 0 0 0 *mark on plot
ATOM     label O(2W) symm 1 trans 0 0 0 *mark on plot

LIMITS   xmin -5.0 xmax 5.0 nx 150
LIMITS   ymin -5.0 ymax 5.0 ny 150
LIMITS   zmin  0.0 zmax 0.0 nz  1
   END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 192
MODEL    iam *multipole
! *au wilAPPLY  symm 1 translations 0 0 1 O(1W) H(1W1)
l print results in a.u. but input is always given in Ang
SELECT   numdx  esd  au  verbose 1
PROPERTY rho d2rho defden gradrho *valence core nucpot ef efg
PROPERTY  esp oep nci dori sedd ked ped ted srho eig2
!
! Define the cluster of atoms to be included:
CRYSTAL alim -0.6 1.5 blim -0.6 1.5 clim -1.0 2.0
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!APPLY  symm 1 translations 0 0 1 O(1W) H(1W1)
!APPLY  symm 4 translations 0 0 0 H(1W1)
!APPLY  symm 4 translations 0 0 1 H(1W1) H(1W2)
!APPLY  symm 3 translations 0 0 0 O(1W) H(1W1) O(2W) H(1W2)
!APPLY  symm 3 translations 0 0 1 O(1W) H(1W1)
!APPLY  symm 5 translations 0 0 0 H(1W1)
!APPLY  symm 5 translations 0 0 1 H(1W1) H(1W2)
!APPLY  symm 2 translations 0 0 0 O(1W) H(1W1) O(2W) H(1W2)  
!APPLY  symm 2 translations 0 0 1 O(1W) H(1W1)
!APPLY  symm 6 translations 0 0 0 H(1W1)
!APPLY  symm 6 translations 0 0 1 H(1W1) H(1W2)
!APPLY  symm 1 translations 0 0 -1 Eu Cl
!APPLY  symm 5 translations 1 1 1 Cl
!APPLY  symm 3 translations 1 1 0  O(2W) H(1W2)
!APPLY  symm 6 translations 1 1 1 H(1W2)
!APPLY  symm 2 translations 1 1 1 O(1W) H(1W1)
!APPLY  symm 6 translations 1 1 1 H(1W1)
!APPLY  symm 1 translations 0 1 0 O(2W) H(1W2)
!APPLY  symm 5 translations 0 1 1 H(1W2)
!APPLY  symm 3 translations 0 1 1 O(1W) H(1W1)
!APPLY  symm 5 translations 0 1 1 H(1W1)

!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     1 2 ... 4 -8 (number in atom list)
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0
SELECT   scale 0.05  dx 0.001  ds 0.005 dncut 0.0
SELECT   rEcrit 0.00001  rNcrit 0.00001
SELECT   dncut 0.0 rhocut1 0.0 rhocut2 0.0
!
! Parameters for the integration routine:
ODESOLVE rk *bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
!MULTMOM
!
! Calculate d-orbital populations for transition metals
!D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
!STOCKMOM atoms all *unique select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  *wilcox lj
!ATATPOT  *DISPR spack  *wilcox lj
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100.
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      atoms Eu O(1W) O(2W) npts 100 stepsize 0.05
MAP      atoms Cl O(1W) O(2W) npts 100 stepsize 0.05
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     ato(1) ato(2)  npts 20  stepsize 0.1
!CUBE     hirshf xd_iam_mol.grd xd_iam_cry.grd
!
! Gradient field plots (only for rho and esp functions):
!TRAJPLT  origin atom ato(1)
!TRAJPLT  xaxis  atom ato(2) Xdim1 -3.0 Xdim2 3.0
!TRAJPLT  yaxis  point x y z Ydim1 -3.0 Ydim2 3.0
!TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
!TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
!TRAJPLT  *plot *plane npath 36 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
!CPSEARCH bond ato(1) ato(2)
!CPSEARCH bond rmin  0.6 rmax  3.0
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH line vec1 x1 y1 z1  vec2 x2 y2 z2  npts 15
!CPSEARCH start file.cps
!BPATH    ato(1) ato(2) algrithm 2
!MOLGR    *auto level 1 rmin 0.8 rmax 3.5  algrithm 2  profile
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 50
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms all *unique select Eu Cl O(1W) O(2W) H(1W1) H(1W2)
!

   END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDGEOM
SELECT   *rmin 0.8 *rmax 2.8  tor *ato *bon *ang loc non *export
   END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
   END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0 Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi 32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane thr 1.6 *tr1 *tr2 *tr3
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
   END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
   END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
   END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
   END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 2016.01 (Jul 08 2016)$       06-Mar-24!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   EUCL6    MODEL   4  2  1  1
LIMITS nat     6 ntx  31 lmx  4 nzz   4 nto  0 nsc  20 ntb   5 nov    118
USAGE      6   2  4   4   0   1   1  12   4   6    78   2  50  2
  0.009123  0.015538  0.009123  0.015538  0.011174  0.022342  0.745532 0.113E+04
 -2.000000  0.000000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.6667000000   0.3333000000   0.5000000000
Eu        3 2    7   1   3 2  1  1 4  1   0  0.000000  0.000000  0.500000 0.1667
  0.005362  0.005362  0.005296  0.002681  0.000000  0.000000
  0.5096  0.8868  0.0000  0.0000  0.0000  0.0335  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0054  0.0054  0.0000  0.0000
  0.0000  0.0000 -0.0128  0.0000  0.0000  0.0000
Cl        3 2    8   2   1 2  2  2 3  1   0  0.666667  0.333333  0.081274 0.3333
  0.008579  0.008579  0.012137  0.004290  0.000000  0.000000
  2.6036  0.0000  0.0000  0.0000  0.0219  0.0255  0.0000  0.0000  0.0000  0.0000
 -0.0152  0.0000  0.0000  0.0000  0.0000 -0.1142  0.0009  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(1W)     3 2    7   3   1 2  3  3 3  1   0  0.222822  0.222822  0.000000 0.5000
  0.008394  0.008394  0.011270  0.004126 -0.000240  0.000240
  3.2510  0.0000  0.0000  0.0000  0.0721  0.0173  0.0000  0.0000 -0.0457  0.0143
  0.0204  0.0000  0.0000 -0.0667 -0.0006  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(2W)     3 2    1   4   6 2  3  3 3  1   0  0.323962  0.000000  0.500000 0.5000
  0.003950  0.012704  0.014638  0.000000  0.000000  0.003776
  3.2510  0.0000  0.0000  0.0000  0.0508 -0.0214  0.0000  0.0000  0.0211 -0.0158
  0.0340  0.0000  0.0000  0.0587 -0.0097  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W1)    3 2    3   5   1 1  4  4 2  1   0  0.355836  0.243161 -0.019986 1.0000
  0.018537  0.000000  0.000000  0.000000  0.000000  0.000000
  0.7490  0.0000 -0.0155  0.0382  0.3252  0.2558  0.0734 -0.0609  0.0325  0.0208
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1W2)    3 2    4   6   1 1  4  4 2  1   0  0.442737  0.090718  0.380445 1.0000
  0.043191  0.000000  0.000000  0.000000  0.000000  0.000000
  0.7490  0.0000  0.0559  0.0618  0.1718  0.1739  0.0610 -0.1931  0.0447 -0.0409
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  0.761620  1.072391  1.072391  1.072391  1.072391  1.072391
  2  1.029379  1.056974  1.056974  1.056974  1.056974  1.056974
  3  0.973643  0.918090  0.918090  0.918090  0.918090  0.918090
  4  1.200000  1.200000  1.200000  1.200000  1.200000  1.200000
 0.5756E-01 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 0.0000E+00
 0.0000E+00
 0.517869E+01

;
_chemical_name_systematic        'europium dichloride hexahydrate'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
