Unsymmetrical Bimetallic Complexes with MII-(μ-OH)-MIII Cores (MIIMIII= FeIIFeIII, MnIIFeIII, MnIIMnIII): Structural, Magnetic, and Redox Properties
Yohei Sano; Andrew C. Weitz; Joseph W. Ziller; Michael P. Hendrich; A. S. Borovik; Inorganic Chemistry 52 (2013) 10229–10231; doi:10.1021/ic401561k

data_4336066
_publ_section_title
;
 Unsymmetrical Bimetallic Complexes with MII-(\m-OH)-MIII Cores (MIIMIII=
 FeIIFeIII, MnIIFeIII, MnIIMnIII): Structural, Magnetic, and Redox
 Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10229
_journal_page_last               10231
_journal_paper_doi               10.1021/ic401561k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C45 H71 Cl4 F3 Fe Mn N7 O10 S4'
_chemical_formula_weight         1307.92
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2178(15)
_cell_length_b                   24.170(2)
_cell_length_c                   27.664(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.19
_cell_volume                     11512.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            113376
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.7504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5440
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_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+11.9749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                11311
_reflns_number_total             14189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401561k_si_003.cif
_cod_data_source_block           asb297
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        11512.3(18)
_cod_database_code               4336066