Crystal structure of tris(tetramethylammonium) tetrakis(m2-sulfido)-tetrasulfidocopper(I)-dimolybdenum(VI), [N(CH3)4]3[CuMo2S8]
Yuan Cao; Guosheng Cheng; Yulin Chen; Guozhu Shen; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 111–; doi:

data_8102608
_publ_section_title
;
 Crystal structure of tris(tetramethylammonium)
 tetrakis(m2-sulfido)-tetrasulfidocopper(I)-dimolybdenum(VI),
 [N(CH3)4]3[CuMo2S8]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         '3(C4 H12 N), Cu Mo2 S8 '
_chemical_formula_sum            'C12 H36 Cu Mo2 N3 S8'
_chemical_formula_weight         734.43
_chemical_name_systematic
; 
trikis(tetramethylammonium) bis(bis(\m~2~-
sulfido)-dithioxo-molybdenum(VI))-copper(I)
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.0866(13)
_cell_length_b                   9.0866(13)
_cell_length_c                   67.938(14)
_cell_measurement_reflns_used    38855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.34
_cell_volume                     4857.9(14)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            37573
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                3321
_reflns_number_total             3584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2838.cff
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1)'
_cod_original_sg_symbol_H-M      P6(5)22
_cod_database_code               8102608