Synthetic Entry into Polynuclear Bismuth-Manganese Chemistry: High Oxidation State BiIII2MnIV6 and BiIIIMnIII10 Complexes
Theocharis C. Stamatatos; Katie Oliver; Khalil A. Abboud; George Christou; Inorganic Chemistry 50 (2011) 5272–5282; doi:10.1021/ic200656q

data_4325355
_publ_section_title
;
 Synthetic Entry into Polynuclear Bismuth-Manganese Chemistry: High
 Oxidation State BiIII2MnIV6 and BiIIIMnIII10 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5272
_journal_page_last               5282
_journal_paper_doi               10.1021/ic200656q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C76.5 H63.5 Bi2 Cl4 Mn6 N7.5 O38.5'
_chemical_formula_weight         2593.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-11-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2209(15)
_cell_length_b                   26.2209(15)
_cell_length_c                   26.591(3)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     18282(3)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w 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  0.1447
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78362
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  0.86764
_exptl_absorpt_correction_T_min  0.67846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       prisms
_exptl_crystal_F_000             10136
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11960
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+38.9994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                9216
_reflns_number_total             11960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200656q_si_002_2.cif
_cod_data_source_block           st186
_cod_original_formula_sum        'C76.50 H63.50 Bi2 Cl4 Mn6 N7.50 O38.50'
_cod_database_code               4325355