Influence of the molecular structures of dithiolate ligands on crystal packing modes and magnetic properties in salts (Bz-Et3N)[Ni(dmit)x(mnt)2−x] (x = 0‒2)
Chen, Xuan-Rong; Sui, Yun-Xia; Zhai, Lu; Ning, Wei-Hua; Ren, Xiao-Ming; CrystEngComm 16 (2014) 8717–; doi:10.1039/C4CE01168F

data_7217188
_publ_section_title
;
 Influence of the molecular structures of dithiolate ligands on crystal
 packing modes and magnetic properties in salts
 (Bz-Et3N)[Ni(dmit)x(mnt)2&#x2212;x] (x = 0--2)
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8717
_journal_paper_doi               10.1039/C4CE01168F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C21 H22 N5 Ni S4'
_chemical_formula_weight         531.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.541(4)
_cell_angle_beta                 106.768(4)
_cell_angle_gamma                105.443(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9751(16)
_cell_length_b                   13.956(2)
_cell_length_c                   16.948(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2461.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34176
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.146
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_refine_diff_density_max         2.369
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.3107
_reflns_number_gt                5407
_reflns_number_total             11087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01168f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7217188--7217190.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217188