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_4325925
_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         'C86 H61 Cr Mn3 N2 O14 P4 S2'
_chemical_formula_sum            'C86 H61 Cr Mn3 N2 O14 P4 S2'
_chemical_formula_weight         1751.19
_chemical_name_systematic
;
 ?
;
_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                88.358(2)
_cell_angle_beta                 87.626(2)
_cell_angle_gamma                82.321(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6111(6)
_cell_length_b                   14.6217(7)
_cell_length_c                   21.6738(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4269.9(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27755
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         14861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                7898
_reflns_number_total             14861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200885h_si_002_1.cif
_cod_data_source_block           1a
_cod_database_code               4325925