μ-Glycine-κ^2^<i>O</i>:<i>O</i>'-di-μ-sulfido-bis[(glycinato-κ^2^<i>N</i>,<i>O</i>)oxidomolybdenum(V)]
Li, Ya Min; Li, Yong Hong; Zhai, Cui Ping; Acta Crystallographica Section E 63 (2007) m2931–m2931; doi:10.1107/S1600536807054761

data_2216755
_publ_section_title
\m-Glycine-\k^2^<i>O</i>:<i>O</i>'-di-\m-sulfido-bis[(glycinato-\k^2^<i>N</i>,<i>O</i>)oxidomolybdenum(V)]
_journal_coeditor_code           SI2039
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2931
_journal_page_last               m2931
_journal_paper_doi               10.1107/S1600536807054761
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mo2 (C2 H4 N O2)2 O2 S2 (C2 H5 N O2)]'
_chemical_formula_moiety         'C6 H13 Mo2 N3 O8 S2'
_chemical_formula_sum            'C6 H13 Mo2 N3 O8 S2'
_chemical_formula_weight         511.19
_chemical_name_systematic
;
\m-Glycine-\k^2^<i>O</i>:<i>O'</i>-di-\m-sulfido-
bis[(glycinato-\k^2^<i>N</i>,<i>O</i>)oxidomolybdenum(V)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1258(13)
_cell_length_b                   10.8384(10)
_cell_length_c                   10.5850(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.48
_cell_volume                     1443.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4358
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_gt           0.0869
_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^)+(0.0001P)^2^+52.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                1620
_reflns_number_total             2519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216755
_cod_database_fobs_code          2216755