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_7030775
_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         'C46 H50 Fe2 N6 O5, 2(C3 H6 O), H2 O'
_chemical_formula_sum            'C52 H64 Fe2 N6 O8'
_chemical_formula_weight         1012.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                84.588(4)
_cell_angle_beta                 86.831(4)
_cell_angle_gamma                83.527(5)
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_cell_length_b                   12.872(2)
_cell_length_c                   17.425(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.24
_cell_volume                     2454.5(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31402
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    0.652
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_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.484
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         12131
_refine_ls_number_restraints     29
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_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0560P)^2^+0.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8756
_reflns_number_total             12131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00047a2.cif
_cod_data_source_block           compound_[(FeL)2(mu-O)]
_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               7030775
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2013-3
_shelx_res_checksum              71462