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_7217190
_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            'C20 H22 N3 Ni S7'
_chemical_formula_weight         587.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9725(10)
_cell_length_b                   14.7293(17)
_cell_length_c                   44.097(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5178.3(11)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1608
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            78307
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2155
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5132
_reflns_number_total             11801
_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      P212121
_cod_database_code               7217190