# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2074315'
loop_
_audit_author_name
_audit_author_address
'Zhen Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba Cl N O3'
_chemical_formula_sum            'Ba Cl N O3'
_chemical_formula_weight         234.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
N N 0.0061 0.0033 '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'

_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.
;
_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'
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                   8.9108(6)
_cell_length_b                   5.2991(4)
_cell_length_c                   8.3414(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     393.87(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      3.345
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    10.608
_exptl_absorpt_correction_T_max  0.5487
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0743 before and 0.0566 after correction. 
The Ratio of minimum to maximum transmission is 0.6889. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0630
1.00 0.00 -1.00 0.0410
0.00 0.00 1.00 0.0340
0.00 0.00 -1.00 0.0320
1.00 0.00 0.00 0.0500
1.00 -1.00 1.00 0.0440
-1.00 1.00 -1.00 0.0340
-1.00 -1.00 0.00 0.0440
1.00 -1.00 -1.00 0.0430
1.00 1.00 1.00 0.0520
-1.00 0.00 -1.00 0.0530
1.00 0.00 1.00 0.0470
0.00 1.00 -1.00 0.0220
-1.00 1.00 0.00 0.0240
1.00 -1.00 0.00 0.0350
0.00 1.00 0.00 0.0300
1.00 1.00 0.00 0.0440

_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4077
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                420
_reflns_number_total             478
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0295
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.26514(3) 0.750000 0.88816(3) 0.01775(12) Uani 1 2 d S T P . .
N1 N 0.5002(4) 0.250000 0.6739(4) 0.0183(8) Uani 1 2 d S T P . .
O1 O 0.4323(3) 0.4538(4) 0.6504(2) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.6341(4) 0.250000 0.7130(3) 0.0268(7) Uani 1 2 d S T P . .
Cl1 Cl 0.11861(12) 0.750000 0.54691(11) 0.0196(2) Uani 1 2 d S T P . .


_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
Ba1 N1 3.357(4) 2_565 ?
Ba1 O1 3.007(2) 2_565 ?
Ba1 O1 2.9353(19) 7_575 ?
Ba1 O1 2.9353(19) . ?
Ba1 O1 3.007(2) 8_666 ?
Ba1 O2 3.0159(15) 6_567 ?
Ba1 O2 3.0159(15) 6_557 ?
Ba1 Cl1 3.1380(6) 2_565 ?
Ba1 Cl1 3.1380(6) 2_575 ?
Ba1 Cl1 3.1958(11) 6_657 ?
Ba1 Cl1 3.1317(10) . ?
N1 O1 1.254(3) 7_565 ?
N1 O1 1.254(3) . ?
N1 O2 1.237(4) . ?

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
O1 Ba1 N1 21.84(4) 2_565 2_565 ?
O1 Ba1 N1 146.83(5) 7_575 2_565 ?
O1 Ba1 N1 21.84(4) 8_666 2_565 ?
O1 Ba1 N1 146.83(5) . 2_565 ?
O1 Ba1 O1 126.60(3) 7_575 8_666 ?
O1 Ba1 O1 64.65(8) 7_575 . ?
O1 Ba1 O1 168.60(7) . 8_666 ?
O1 Ba1 O1 168.60(7) 7_575 2_565 ?
O1 Ba1 O1 126.60(3) . 2_565 ?
O1 Ba1 O1 42.09(8) 8_666 2_565 ?
O1 Ba1 O2 118.50(7) . 6_567 ?
O1 Ba1 O2 70.21(7) 8_666 6_567 ?
O1 Ba1 O2 70.21(7) 2_565 6_557 ?
O1 Ba1 O2 118.50(7) 7_575 6_557 ?
O1 Ba1 O2 62.46(7) 7_575 6_567 ?
O1 Ba1 O2 62.46(7) . 6_557 ?
O1 Ba1 O2 107.00(7) 8_666 6_557 ?
O1 Ba1 O2 107.00(7) 2_565 6_567 ?
O1 Ba1 Cl1 70.50(4) 7_575 2_575 ?
O1 Ba1 Cl1 67.32(5) . 6_657 ?
O1 Ba1 Cl1 100.92(4) 8_666 2_565 ?
O1 Ba1 Cl1 124.69(5) . 2_575 ?
O1 Ba1 Cl1 70.50(4) . 2_565 ?
O1 Ba1 Cl1 65.35(4) 8_666 2_575 ?
O1 Ba1 Cl1 65.35(4) 2_565 2_565 ?
O1 Ba1 Cl1 116.95(4) 2_565 6_657 ?
O1 Ba1 Cl1 114.65(4) 2_565 . ?
O1 Ba1 Cl1 116.95(4) 8_666 6_657 ?
O1 Ba1 Cl1 100.92(4) 2_565 2_575 ?
O1 Ba1 Cl1 66.25(4) 7_575 . ?
O1 Ba1 Cl1 124.69(5) 7_575 2_565 ?
O1 Ba1 Cl1 66.25(4) . . ?
O1 Ba1 Cl1 114.65(4) 8_666 . ?
O1 Ba1 Cl1 67.32(5) 7_575 6_657 ?
O2 Ba1 N1 85.75(6) 6_567 2_565 ?
O2 Ba1 N1 85.75(6) 6_557 2_565 ?
O2 Ba1 O2 122.93(10) 6_557 6_567 ?
O2 Ba1 Cl1 65.43(5) 6_557 . ?
O2 Ba1 Cl1 115.41(6) 6_557 6_657 ?
O2 Ba1 Cl1 60.27(5) 6_557 2_565 ?
O2 Ba1 Cl1 60.27(5) 6_567 2_575 ?
O2 Ba1 Cl1 115.41(6) 6_567 6_657 ?
O2 Ba1 Cl1 170.99(6) 6_567 2_565 ?
O2 Ba1 Cl1 65.43(5) 6_567 . ?
O2 Ba1 Cl1 170.99(6) 6_557 2_575 ?
Cl1 Ba1 N1 86.15(4) 2_575 2_565 ?
Cl1 Ba1 N1 110.59(6) . 2_565 ?
Cl1 Ba1 N1 125.01(6) 6_657 2_565 ?
Cl1 Ba1 N1 86.15(4) 2_565 2_565 ?
Cl1 Ba1 Cl1 124.40(2) . 6_657 ?
Cl1 Ba1 Cl1 115.21(3) 2_575 2_565 ?
Cl1 Ba1 Cl1 121.414(18) . 2_565 ?
Cl1 Ba1 Cl1 66.62(2) 2_575 6_657 ?
Cl1 Ba1 Cl1 66.62(2) 2_565 6_657 ?
Cl1 Ba1 Cl1 121.414(18) . 2_575 ?
O1 N1 Ba1 63.17(18) . 2_564 ?
O1 N1 Ba1 63.17(18) 7_565 2_564 ?
O1 N1 O1 119.0(4) . 7_565 ?
O2 N1 Ba1 150.0(2) . 2_564 ?
O2 N1 O1 120.47(19) . 7_565 ?
O2 N1 O1 120.47(19) . . ?
Ba1 O1 Ba1 112.75(7) . 2_564 ?
N1 O1 Ba1 126.84(19) . . ?
N1 O1 Ba1 95.00(18) . 2_564 ?
Ba1 O2 Ba1 122.93(10) 6_657 6_647 ?
N1 O2 Ba1 107.45(10) . 6_647 ?
N1 O2 Ba1 107.45(10) . 6_657 ?
Ba1 Cl1 Ba1 104.24(2) . 2_564 ?
Ba1 Cl1 Ba1 113.38(2) 2_564 6_557 ?
Ba1 Cl1 Ba1 104.89(3) . 6_557 ?
Ba1 Cl1 Ba1 104.24(2) . 2_574 ?
Ba1 Cl1 Ba1 113.38(2) 2_574 6_557 ?
Ba1 Cl1 Ba1 115.21(3) 2_564 2_574 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 N1 O1 Ba1 123.4(2) 2_564 . . . ?
Ba1 N1 O2 Ba1 67.06(10) 2_564 . . 6_657 ?
Ba1 N1 O2 Ba1 -67.06(10) 2_564 . . 6_647 ?
O1 N1 O1 Ba1 -30.8(3) 7_565 . . 2_564 ?
O1 N1 O1 Ba1 92.6(3) 7_565 . . . ?
O1 N1 O2 Ba1 21.3(4) 7_565 . . 6_647 ?
O1 N1 O2 Ba1 155.4(2) 7_565 . . 6_657 ?
O1 N1 O2 Ba1 -155.4(2) . . . 6_647 ?
O1 N1 O2 Ba1 -21.3(4) . . . 6_657 ?
O2 N1 O1 Ba1 146.0(3) . . . 2_564 ?
O2 N1 O1 Ba1 -90.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
