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_7015739
_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         'C38 H44 Fe N8, Cl O4, C1 H1 Cl3, C6 H12'
_chemical_formula_sum            'C45 H57 Cl4 Fe N8 O4'
_chemical_formula_weight         971.64
_chemical_name_common            '[Fe(TiPrP)(HIm)2]ClO4'
_chemical_name_systematic
;
[(5,10,15,20-tetraisopropylporphyrinato)iron(III)
(imidazole)2]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                 98.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4670(19)
_cell_length_b                   40.940(8)
_cell_length_c                   12.708(3)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    223
_cell_measurement_theta_max      49.207
_cell_measurement_theta_min      4.354
_cell_volume                     4874.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1470
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27016
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP Bruker AXS 2000
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0742
_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^+0.7207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                5715
_reflns_number_total             9256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10042d.txt
_cod_data_source_block           tiprpfehim2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4874.7(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015739