Enhanced Stability of the Fe(II)/Mn(II) State in a Synthetic Model of Heterobimetallic Cofactor Assembly.
Kerber, William D.; Goheen, Joshua T.; Perez, Kaitlyn A.; Siegler, Maxime A.; Inorganic chemistry 55 (2016) 848–857; doi:10.1021/acs.inorgchem.5b02322

data_4344620
_publ_section_title
;
 Enhanced Stability of the Fe(II)/Mn(II) State in a Synthetic Model of
 Heterobimetallic Cofactor Assembly.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              848
_journal_page_last               857
_journal_paper_doi               10.1021/acs.inorgchem.5b02322
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C16 H22 F Mn2 N2 O13), H12 Mn O6, 14(H2 O)'
_chemical_formula_sum            'C32 H84 F2 Mn5 N4 O46'
_chemical_formula_weight         1573.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_volume                     1540.43(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.004
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.004
_diffrn_reflns_Laue_measured_fraction_max 1.005
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23903
_diffrn_reflns_point_group_measured_fraction_full 1.004
_diffrn_reflns_point_group_measured_fraction_max 1.005
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_diffrn_reflns_theta_max         27.499
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_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.883
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             815
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_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+1.5038P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6433
_reflns_number_total             7077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02322_si_003.cif
_cod_data_source_block           '[Mn(H2O)6][2]2.14H2O'
_cod_database_code               4344620
_shelxl_version_number           2013-2
_shelx_res_checksum              31776
_shelx_hkl_checksum              85397