Magnetism, dielectrics and ion conduction in two polymorphs of a heteroleptic bis(dithiolato)nickelate molecular solid
Chen, Xuan-Rong; Luo, Min; Zhang, Zhen-Min; Xu, Xiao-Yi; Jiang, Yi; Liu, Hang; New Journal of Chemistry 45 (2021) 5971–5980; doi:10.1039/D1NJ00491C

data_7060460
_publ_section_title
;
 Magnetism, dielectrics and ion conduction in two polymorphs of a
 heteroleptic bis(dithiolato)nickelate molecular solid
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5971
_journal_page_last               5980
_journal_paper_doi               10.1039/D1NJ00491C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C16 H22 N3 Ni S7'
_chemical_formula_weight         539.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26qv3x
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      1.63
_cell_volume                     2347.3(4)
_computing_cell_refinement       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0434
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         1.634
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.457
_exptl_crystal_colour            black
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_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.62(2)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1360
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3850
_reflns_number_total             5361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00491c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060459--7060460.cif.'
_cod_original_sg_symbol_H-M      'C c'
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