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_4325928
_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         'C85 H98 Cl2 Cr2 Mn6 N6 O24 Se4'
_chemical_formula_sum            'C85 H98 Cl2 Cr2 Mn6 N6 O24 Se4'
_chemical_formula_weight         2408.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.28570(10)
_cell_length_b                   20.3204(2)
_cell_length_c                   35.3790(4)
_cell_measurement_reflns_used    37583
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.037
_cell_volume                     9551.29(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33794
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.4606
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       prism
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+8.9418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                6940
_reflns_number_total             8819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200885h_si_002_4.cif
_cod_data_source_block           2b
_cod_database_code               4325928