Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^){2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}iron(III) perchlorate
Kojima, Yoshihiro; Kato, Kazuya; Yamamoto, Yuuki; Inoue, Katsuya; Hayami, Shinya; Acta Crystallographica Section E 66 (2010) m302–m303; doi:10.1107/S1600536810004010

data_2225304
_publ_section_title
;Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^){2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}iron(III)
 perchlorate
;
_journal_coeditor_code           KJ2139
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_page_last               m303
_journal_paper_doi               10.1107/S1600536810004010
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C17 H16 N2 O2) (C3 H4 N2)2] Cl O4'
_chemical_formula_moiety         'C23 H24 Fe N6 O2 +, Cl O4 -'
_chemical_formula_sum            'C23 H24 Cl Fe N6 O6'
_chemical_formula_weight         571.78
_chemical_name_systematic
;
Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^){2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenolato-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}iron(III) perchlorate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5081(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4898(8)
_cell_length_b                   16.4312(9)
_cell_length_c                   14.7729(8)
_cell_measurement_reflns_used    18352
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_cell_volume                     2453.6(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation and Rigaku, 2002)
;
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20794
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                3529
_reflns_number_total             5615
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225304
_cod_database_fobs_code          2225304