Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring.
Ikezaki, Akira; Nakamura, Mikio; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3455–3458; doi:10.1039/c1dt10042d

data_7015738
_publ_section_title
;
 Formation and characterization of a six-coordinate iron(III) complex
 with the most ruffled porphyrin ring.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3455
_journal_page_last               3458
_journal_paper_doi               10.1039/c1dt10042d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H52 Fe N8, Cl O4, C1 H1 Cl3, C1 H1 Cl3'
_chemical_formula_sum            'C50 H54 Cl7 Fe N8 O4'
_chemical_formula_weight         1135.01
_chemical_name_common            '[Fe(TiPrP)(2-MeBzIm)2]ClO4'
_chemical_name_systematic
;

[(5,10,15,20-tetraisopropylporphyrinato)iron(III)
(2-methylbenzimidazole)2]perchlorate

;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.200(9)
_cell_length_b                   11.700(2)
_cell_length_c                   10.682(2)
_cell_measurement_reflns_used    3488
_cell_measurement_temperature    223
_cell_measurement_theta_max      39.412
_cell_measurement_theta_min      5.151
_cell_volume                     5399.1(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1792
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27760
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP Bruker AXS 2000
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                5817
_reflns_number_total             9301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10042d.txt
_cod_data_source_block           tiprpfe2mebzim2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/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 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7015738