Biologically Relevant Heterodinuclear Iron-Manganese Complexes
Michaël Carboni; Martin Clémancey; Florian Molton; Jacques Pécaut; Colette Lebrun; Lionel Dubois; Geneviève Blondin; J.-M. Latour; Inorganic Chemistry 51 (2012) 10447–10460; doi:10.1021/ic301725z

data_4330527
_publ_section_title
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 Biologically Relevant Heterodinuclear Iron-Manganese Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10447
_journal_page_last               10460
_journal_paper_doi               10.1021/ic301725z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C38 H44 Cl2 Fe Mn N5 O15'
_chemical_formula_weight         992.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.631(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2114(10)
_cell_length_b                   10.9132(11)
_cell_length_c                   20.5111(10)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9132
_cell_measurement_theta_min      3.2154
_cell_volume                     4244.3(6)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.550
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measurement_details
;
  1 omega   34.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1550  179.0000  180.0000 59

  2 omega   11.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1550   37.0000   60.0000 47

  3 omega  -87.00  -32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8738  179.0000   60.0000 55

  4 omega  -91.00   -1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8738  -40.0000  221.0000 90

;
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2792
_reflns_number_total             4338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301725z_si_002.cif
_cod_data_source_block           fe2bn
_cod_original_cell_volume        4244.3(5)
_cod_database_code               4330527