Dibromidobis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')tetra-μ~3~-sulfido-dicopper(I)dimolybdenum(V) isopropanol disolvate
Zhang, Qing; Liu, Min; Acta Crystallographica Section E 64 (2008) m1540–; doi:10.1107/S1600536808035241

data_2220222
_publ_section_title
;Dibromidobis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')tetra-\m~3~-sulfido-dicopper(I)dimolybdenum(V)
 isopropanol disolvate
;
_journal_coeditor_code           HK2539
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1540
_journal_paper_doi               10.1107/S1600536808035241
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Mo2 Br2 (C7 H14 N S2)2 S4], 2C3 H8 O'
_chemical_formula_moiety         'C14 H28 Br2 Cu2 Mo2 N2 S8, 2(C3 H8 O)'
_chemical_formula_sum            'C20 H44 Br2 Cu2 Mo2 N2 O2 S8'
_chemical_formula_weight         1079.91
_chemical_name_common
;
Dibromidobis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-
\k^2^<i>S</i>,<i>S'</i>)tetra-\m~3~-sulfido-dicopper(I)dimolybdenum(V)
isopropanol disolvate
;
_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                107.76(3)
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                90.12(3)
_cell_formula_units_Z            2
_cell_length_a                   12.515(3)
_cell_length_b                   12.734(3)
_cell_length_c                   12.759(3)
_cell_measurement_reflns_used    6125
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.2751
_cell_volume                     1828.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0417
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17918
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.899
_refine_diff_density_min         -2.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+11.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5814
_reflns_number_total             6703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2539.cif
_cod_data_source_block           I
_cod_database_code               2220222
_cod_database_fobs_code          2220222