Tetraethylammonium dicyanidobis(ethane-1,2-dithiolato)tetra-μ~3~-sulfido-dimolybdenum(V)dicopper(I)
You, Xiu-Li; Liu, Yue-Long; Acta Crystallographica Section E 65 (2009) m1485–; doi:10.1107/S1600536809044821

data_2224104
_publ_section_title
;Tetraethylammonium
 dicyanidobis(ethane-1,2-dithiolato)tetra-\m~3~-sulfido-dimolybdenum(V)dicopper(I)
;
_journal_coeditor_code           ZS2011
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1485
_journal_paper_doi               10.1107/S1600536809044821
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C8 H20 N)2 [Cu2 Mo2 (C2 H4 S2)2 (C N)2 S4]'
_chemical_formula_moiety         '2(C8 H20 N +), C6 H8 Cu2 Mo2 N2 S8 2-'
_chemical_formula_sum            'C22 H48 Cu2 Mo2 N4 S8'
_chemical_formula_weight         944.18
_chemical_name_common
;
Tetraethylammonium dicyanidobis(ethane-1,2-
dithiolato)tetra-\m~3~-sulfido-dimolybdenum(V)dicopper(I)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   12.509(3)
_cell_length_b                   16.582(3)
_cell_length_c                   34.976(7)
_cell_measurement_reflns_used    11016
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     7255(3)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2001)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2001)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            77483
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.774
_refine_ls_abs_structure_details 'Flack (1983), 7995 Friedel pairs'
_refine_ls_abs_structure_Flack   0.030(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         16412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0156P)^2^+23.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                15033
_reflns_number_total             16412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2011.cif
_cod_data_source_block           I
_cod_database_code               2224104
_cod_database_fobs_code          2224104