# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

 
data_ndcu3
 
_audit_creation_method            SHELXL-2013
#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name      'Prof. Dr. Yuanming Pan'
_publ_contact_author_address
;
Department of Geological Sciences, 
University of Saskatchewan, 
Saskatoon, SK S7N 5E2, 
Canada
;
_publ_contact_author_phone     '(306) 966-5699  '
_publ_contact_author_fax       '(306) 966-8593  '
_publ_contact_author_email     'yuanming.pan@usask.ca'
_publ_requested_journal         ?
_publ_requested_category        ?
_publ_requested_coeditor_name   ?
_publ_contact_letter
;
April 27, 2017

Please consider this CIF submission for publication in Acta
Crystallographica Section C. All authors have seen and approved this
submission. The authors acknowledge the conditions of publication.

The CIF has passed the enCIFer(V1.1) checking.

Yuanming Pan
;
#===============================================================================
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cl3 Cu3 H6 Nd O6' 
_chemical_formula_weight          543.26

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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Nd'  'Nd'  -0.1943   3.0179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            164
_space_group_name_H-M_alt         'P -3 m 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'
 '-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                    6.8645(7)
_cell_length_b                    6.8645(7)
_cell_length_c                    5.6391(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      230.12(7)
_cell_formula_units_Z             1
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     2991 
_cell_measurement_theta_min       3.427 
_cell_measurement_theta_max       28.596 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             blue 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.920          
_exptl_crystal_F_000              252
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.180
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     13.242
_shelx_estimated_absorpt_T_min    0.199
_shelx_estimated_absorpt_T_max    0.417
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.734 
_exptl_absorpt_correction_T_max   0.923 
_exptl_absorpt_process_details     'SMART (Bruker, 2001)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method        
'1265 images,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 54.74 degree' 
_diffrn_detector_area_resol_mean  .
_diffrn_standards_number          0
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         . 
_diffrn_reflns_number             2991
_diffrn_reflns_av_unetI/netI      0.0104
_diffrn_reflns_av_R_equivalents   0.0245
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.427
_diffrn_reflns_theta_max          28.596
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              248
_reflns_number_gt                 247
_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        'SMART (Bruker, 2001)' 
_computing_cell_refinement        'SAINT (Bruker, 2001)' 
_computing_data_reduction         'SAINT (Bruker, 2001)' 
_computing_structure_solution     'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics     
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)' 
_computing_publication_material   
'SHELXL-2013 (Sheldrick, 2015)'
 
_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)+(0.0262P)²+0.2769P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0239(19)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          248
_refine_ls_number_parameters      22
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0109
_refine_ls_R_factor_gt            0.0109
_refine_ls_wR_factor_ref          0.0371
_refine_ls_wR_factor_gt           0.0370
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.043
_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
Nd1 Nd 0.0000 0.0000 0.5000 0.00427(15) Uani 1 12 d S T P . .
Cu1 Cu 0.5000 0.5000 0.5000 0.00459(16) Uani 1 4 d S T P . .
Cl1 Cl 0.3333 0.6667 0.86499(17) 0.0123(2) Uani 1 6 d S T P . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0100(3) Uani 1 12 d S T P . .
O1 O 0.19500(16) 0.3900(3) 0.3685(3) 0.0044(3) Uani 1 2 d DS T P . .
H1 H 0.201(4) 0.403(7) 0.231(3) 0.023(9) Uiso 1 2 d DS . 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
Nd1 O1 2.4342(19) 8_556 ?
Nd1 O1 2.4342(19) 2 ?
Nd1 O1 2.4342(19) 7_556 ?
Nd1 O1 2.4342(19) . ?
Nd1 O1 2.4342(18) 9_556 ?
Nd1 O1 2.4342(18) 3 ?
Nd1 Cl2 2.8196(6) . ?
Nd1 Cl2 2.8196(6) 1_556 ?
Nd1 Cu1 3.4323(4) . ?
Nd1 Cu1 3.4323(4) 1_445 ?
Nd1 Cu1 3.4323(4) 2 ?
Nd1 Cu1 3.4323(4) 3 ?
Cu1 O1 1.9805(9) 7_666 ?
Cu1 O1 1.9805(9) 8_556 ?
Cu1 O1 1.9805(9) 2_665 ?
Cu1 O1 1.9805(9) . ?
Cu1 Nd1 3.4323(4) 1_665 ?
Cl2 Nd1 2.8196(6) 1_554 ?
O1 Cu1 1.9805(9) 3_565 ?
O1 H1 0.782(19) . ?
 
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 Nd1 O1 180.0 8_556 2 ?
O1 Nd1 O1 111.15(4) 8_556 7_556 ?
O1 Nd1 O1 68.85(4) 2 7_556 ?
O1 Nd1 O1 68.85(4) 8_556 . ?
O1 Nd1 O1 111.15(4) 2 . ?
O1 Nd1 O1 180.0 7_556 . ?
O1 Nd1 O1 111.15(4) 8_556 9_556 ?
O1 Nd1 O1 68.85(4) 2 9_556 ?
O1 Nd1 O1 111.15(4) 7_556 9_556 ?
O1 Nd1 O1 68.85(4) . 9_556 ?
O1 Nd1 O1 68.85(4) 8_556 3 ?
O1 Nd1 O1 111.15(4) 2 3 ?
O1 Nd1 O1 68.85(4) 7_556 3 ?
O1 Nd1 O1 111.15(4) . 3 ?
O1 Nd1 O1 180.0 9_556 3 ?
O1 Nd1 Cl2 107.73(4) 8_556 . ?
O1 Nd1 Cl2 72.27(4) 2 . ?
O1 Nd1 Cl2 107.73(4) 7_556 . ?
O1 Nd1 Cl2 72.27(4) . . ?
O1 Nd1 Cl2 107.73(4) 9_556 . ?
O1 Nd1 Cl2 72.27(4) 3 . ?
O1 Nd1 Cl2 72.27(4) 8_556 1_556 ?
O1 Nd1 Cl2 107.73(4) 2 1_556 ?
O1 Nd1 Cl2 72.27(4) 7_556 1_556 ?
O1 Nd1 Cl2 107.73(4) . 1_556 ?
O1 Nd1 Cl2 72.27(4) 9_556 1_556 ?
O1 Nd1 Cl2 107.73(4) 3 1_556 ?
Cl2 Nd1 Cl2 180.0 . 1_556 ?
O1 Nd1 Cu1 34.423(18) 8_556 . ?
O1 Nd1 Cu1 145.577(18) 2 . ?
O1 Nd1 Cu1 145.577(18) 7_556 . ?
O1 Nd1 Cu1 34.423(18) . . ?
O1 Nd1 Cu1 90.0 9_556 . ?
O1 Nd1 Cu1 90.0 3 . ?
Cl2 Nd1 Cu1 90.0 . . ?
Cl2 Nd1 Cu1 90.0 1_556 . ?
O1 Nd1 Cu1 145.577(18) 8_556 1_445 ?
O1 Nd1 Cu1 34.423(18) 2 1_445 ?
O1 Nd1 Cu1 34.423(18) 7_556 1_445 ?
O1 Nd1 Cu1 145.577(18) . 1_445 ?
O1 Nd1 Cu1 90.0 9_556 1_445 ?
O1 Nd1 Cu1 90.0 3 1_445 ?
Cl2 Nd1 Cu1 90.0 . 1_445 ?
Cl2 Nd1 Cu1 90.0 1_556 1_445 ?
Cu1 Nd1 Cu1 180.0 . 1_445 ?
O1 Nd1 Cu1 145.576(18) 8_556 2 ?
O1 Nd1 Cu1 34.424(18) 2 2 ?
O1 Nd1 Cu1 90.0 7_556 2 ?
O1 Nd1 Cu1 90.0 . 2 ?
O1 Nd1 Cu1 34.424(18) 9_556 2 ?
O1 Nd1 Cu1 145.576(18) 3 2 ?
Cl2 Nd1 Cu1 90.0 . 2 ?
Cl2 Nd1 Cu1 90.0 1_556 2 ?
Cu1 Nd1 Cu1 120.0 . 2 ?
Cu1 Nd1 Cu1 60.0 1_445 2 ?
O1 Nd1 Cu1 90.0 8_556 3 ?
O1 Nd1 Cu1 90.0 2 3 ?
O1 Nd1 Cu1 34.424(18) 7_556 3 ?
O1 Nd1 Cu1 145.577(18) . 3 ?
O1 Nd1 Cu1 145.577(18) 9_556 3 ?
O1 Nd1 Cu1 34.423(18) 3 3 ?
Cl2 Nd1 Cu1 90.0 . 3 ?
Cl2 Nd1 Cu1 90.0 1_556 3 ?
Cu1 Nd1 Cu1 120.0 . 3 ?
Cu1 Nd1 Cu1 60.0 1_445 3 ?
Cu1 Nd1 Cu1 120.0 2 3 ?
O1 Cu1 O1 91.98(10) 7_666 8_556 ?
O1 Cu1 O1 88.02(10) 7_666 2_665 ?
O1 Cu1 O1 180.0 8_556 2_665 ?
O1 Cu1 O1 180.0 7_666 . ?
O1 Cu1 O1 88.02(10) 8_556 . ?
O1 Cu1 O1 91.98(10) 2_665 . ?
O1 Cu1 Nd1 135.99(5) 7_666 . ?
O1 Cu1 Nd1 44.01(5) 8_556 . ?
O1 Cu1 Nd1 135.99(5) 2_665 . ?
O1 Cu1 Nd1 44.01(5) . . ?
O1 Cu1 Nd1 44.01(5) 7_666 1_665 ?
O1 Cu1 Nd1 135.99(5) 8_556 1_665 ?
O1 Cu1 Nd1 44.01(5) 2_665 1_665 ?
O1 Cu1 Nd1 135.99(5) . 1_665 ?
Nd1 Cu1 Nd1 180.0 . 1_665 ?
Nd1 Cl2 Nd1 180.0 1_554 . ?
Cu1 O1 Cu1 120.11(9) 3_565 . ?
Cu1 O1 Nd1 101.56(6) 3_565 . ?
Cu1 O1 Nd1 101.56(6) . . ?
Cu1 O1 H1 109.9(13) 3_565 . ?
Cu1 O1 H1 109.9(13) . . ?
Nd1 O1 H1 113(3) . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1 Cl1  0.782(19) 2.59(3) 3.2814(19) 148(4) 1_554
O1 H1 Cl2  0.782(19) 2.73(4) 3.1136(18) 113(4) .
 
_refine_diff_density_max    0.439
_refine_diff_density_min   -0.496
_refine_diff_density_rms    0.130

_shelxl_version_number 2013-2



