Stepwise Construction of Manganese-Chromium Carbonyl Chalcogenide Complexes: Synthesis, Electrochemical Properties, and Computational Studies
Minghuey Shieh; Chia-Yeh Miu; Kuo-Chih Huang; Chung-Feng Lee; Bao-Gun Chen; Inorganic Chemistry 50 (2011) 7735–7748; doi:10.1021/ic200885h

data_4325927
_publ_section_title
;
 Stepwise Construction of Manganese-Chromium Carbonyl Chalcogenide
 Complexes: Synthesis, Electrochemical Properties, and Computational
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7735
_journal_page_last               7748
_journal_paper_doi               10.1021/ic200885h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C43 H44 Cl2 Cr Mn3 N3 O12 S2'
_chemical_formula_sum            'C43 H44 Cl2 Cr Mn3 N3 O12 S2'
_chemical_formula_weight         1146.65
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.679(2)
_cell_angle_beta                 85.157(2)
_cell_angle_gamma                88.3120(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2105(4)
_cell_length_b                   13.2732(4)
_cell_length_c                   16.8203(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2530.46(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1659
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_exptl_absorpt_coefficient_mu    1.188
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_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
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_exptl_crystal_size_min          0.04
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.210
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                4983
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200885h_si_002_3.cif
_cod_data_source_block           2a
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_cod_database_code               4325927