Redox and acid-base properties of asymmetric non-heme (hydr)oxo-bridged diiron complexes.
Jozwiuk, Anna; Ingram, Audrey L.; Powell, Douglas R.; Moubaraki, Boujemaa; Chilton, Nicholas F.; Murray, Keith S.; Houser, Robert P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9740–9753; doi:10.1039/c4dt00047a

data_7030773
_publ_section_title
;
 Redox and acid-base properties of asymmetric non-heme (hydr)oxo-bridged
 diiron complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9740
_journal_page_last               9753
_journal_paper_doi               10.1039/c4dt00047a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C46 H51 Fe2 N6 O5), 2(C24 H20 B), C H2 Cl2'
_chemical_formula_sum            'C141 H144 B2 Cl2 Fe4 N12 O10'
_chemical_formula_weight         2482.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.480(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2712(9)
_cell_length_b                   28.767(2)
_cell_length_c                   18.9977(16)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.32
_cell_volume                     6036.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         14954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+3.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12613
_reflns_number_total             14954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00047a2.cif
_cod_data_source_block           compound_[(FeL)2(mu-OH)]BPh4.CH2Cl2
_cod_depositor_comments
;Adding full bibliography for 7030772--7030775.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7030773
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.892
_shelxl_version_number           2013-3
_shelx_res_checksum              33819