Synthesis, X-ray Crystal Structure, and Redox and Electronic Properties of Iron(III)-Polyimidazole Complexes Relevant to the Metal Sites of Iron Proteins
Anne-Sophie Chauvin; Yves-Michel Frapart; Jacqueline Vaissermann; Bruno Donnadieu; Jean-Pierre Tuchagues; Jean-Claude Chottard; Yun Li; Inorganic Chemistry 42 (2003) 1895–1900; doi:10.1021/ic020401a

data_4313340
_publ_contact_author             'Prof J.Tuchagues'
_publ_section_title
;
 Synthesis, X-ray Crystal Structure, and Redox and Electronic Properties
 of Iron(III)-Polyimidazole Complexes Relevant to the Metal Sites of Iron
 Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1895
_journal_page_last               1900
_journal_paper_doi               10.1021/ic020401a
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C38 H62 Fe4 Cl9 O3.50 N12 '
_chemical_formula_sum            'C76 H124 Cl18 Fe8 N24 O7'
_chemical_formula_weight         2570.92
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             98-09-28
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 111.06(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.118(11)
_cell_length_b                   12.073(7)
_cell_length_c                   25.696(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      12.9
_cell_volume                     6114(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10419
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        11.65
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'experimental '
_exptl_absorpt_process_details   Psiscan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             2621.64
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_obs   1.2045
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle,
 one overall isotropic thermal parameter refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3009
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/esd_max         0.06145
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          3009
_reflns_number_total             9590
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic020401a_3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '295K' was changed
to '295' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C38 H62 Fe4 Cl9 O3.50 N12 '
_cod_database_code               4313340