Imidazole and Imidazolate Iron Complexes: On the Way for Tuning 3D-Structural Characteristics and Reactivity. Redox Interconversions Controlled by Protonation State
François Lambert; Clotilde Policar; Stephanie Durot; Michèle Cesario; Lu Yuwei; Hafsa Korri-Youssoufi; Bineta Keita; Louis Nadjo; Inorganic Chemistry 43 (2004) 4178–4188; doi:10.1021/ic0498687

data_4311307
_publ_section_title
;
 Imidazole and Imidazolate Iron Complexes: On the Way for Tuning
 3D-Structural Characteristics and Reactivity. Redox Interconversions
 Controlled by Protonation State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4178
_journal_page_last               4188
_journal_paper_doi               10.1021/ic0498687
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C18 H24 Fe N10 O'
_chemical_formula_weight         452.32
_chemical_name_systematic        '[Fe(II)-2im],H2O'
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   10.939(5)
_cell_length_b                   10.939(5)
_cell_length_c                   19.558(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2026.8(16)
_computing_molecular_graphics    'R3M   (Riche,1983)   ORTEP  (Johnson,1965)'
_computing_publication_material  'SHELX-93   (Scheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3520
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.851
_refine_ls_goodness_of_fit_obs   0.842
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.897
_refine_ls_restrained_S_obs      0.841
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         0.631
_refine_ls_shift/esd_mean        0.213
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1370
_refine_ls_wR_factor_obs         0.0953
_reflns_number_observed          725
_reflns_number_total             1232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0498687si20040505_023312.cif
_cod_data_source_block           2im_pink
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.7522P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.7522P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2026.8
_cod_original_sg_symbol_H-M      'P 3 1 c'
_cod_database_code               4311307