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_7030772
_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 H47 Fe2 N10 O13, Cl O4, C2 H3 N, H2 O, C H2 Cl2'
_chemical_formula_sum            'C49 H54 Cl3 Fe2 N11 O18'
_chemical_formula_weight         1303.08
_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                 95.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9637(6)
_cell_length_b                   20.2286(11)
_cell_length_c                   22.2512(12)
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.25
_cell_volume                     5362.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0463
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
(C H2 Cl2)
;
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10550
_reflns_number_total             13342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00047a2.cif
_cod_data_source_block           compound_[(FeLNO2)2(mu-OH)]ClO4_
_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               7030772
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-3
_shelx_res_checksum              79296