Redetermination of di-μ-sulfido-bis{[(2<i>R</i>)-2-acetoxy-2-aminoethane-1-thiolato-κ^2^<i>N</i>,<i>S</i>]oxidomolybdenum(V)}
Akashi, Haruo; Shiraga, Yuji; Shibahara, Takashi; Acta Crystallographica Section E 66 (2010) m573–; doi:10.1107/S1600536810014625

data_2226014
_publ_section_title
;
 Redetermination of
 di-\m-sulfido-bis{[(2<i>R</i>)-2-acetoxy-2-aminoethane-1-thiolato-\k^2^<i>N</i>,<i>S</i>]oxidomolybdenum(V)}
;
_journal_coeditor_code           WM2325
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m573
_journal_paper_doi               10.1107/S1600536810014625
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo2 (C4 H8 N O2 S)2 O2 S2]'
_chemical_formula_moiety         'C8 H16 Mo2 N2 O6 S4'
_chemical_formula_sum            'C8 H16 Mo2 N2 O6 S4'
_chemical_formula_weight         556.34
_chemical_name_systematic
;
di-\m-sulfido-bis{[(2<i>R</i>)-2-acetoxy-2-aminoethane-1-thiolato-
\k^2^<i>N</i>,<i>S</i>]oxidomolybdenum(V)}
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.6763(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.195(5)
_cell_length_b                   5.622(3)
_cell_length_c                   17.437(9)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    93.3
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      5.5
_cell_volume                     901.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku Americas and Rigaku, 2007)'
_computing_molecular_graphics    'ORTEPIII (Burnett <i>et al.</i>, 1996)'
_computing_publication_material
'CrystalStructure (Rigaku Americas and Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick <i>et al.</i>, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      93.3
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10030
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), 2185 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5007
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                4966
_reflns_number_total             5007
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wm2325.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226014
_cod_database_fobs_code          2226014