Experimental and theoretical investigation of the magnetic and photoconductive nature of a novel two-dimensional, mixed-valence bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate molecular solid
Yang, Hao; Liu, Jian-Lan; Zhou, Lan-Cheng; Ren, Xiao-Ming; Inorg. Chem. Front. 1 (2014) 426–; doi:10.1039/C3QI00106G

data_4348007
_publ_section_title
;
 Experimental and theoretical investigation of the magnetic and
 photoconductive nature of a novel two-dimensional, mixed-valence
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate molecular solid
;
_journal_issue                   5
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              426
_journal_paper_doi               10.1039/C3QI00106G
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C44 H46 N4 Ni3 S30'
_chemical_formula_weight         1768.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                109.910(3)
_cell_angle_beta                 105.249(3)
_cell_angle_gamma                103.361(3)
_cell_formula_units_Z            1
_cell_length_a                   11.6986(12)
_cell_length_b                   12.1197(12)
_cell_length_c                   14.0622(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1691.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34520
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00148(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0295P)^2^+1.0249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                5220
_reflns_number_total             7788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00106g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348007