Direct Incorporation of a Ferric Ion in the Porphyrinogen Core: Tetrakis(cyclohexyl)iron Porphyrinogen Anion with Different Conformers and Its Reaction with Iodine
Dibyendu Bhattacharya; Soumen Dey; Suman Maji; Kuntal Pal; Sabyasachi Sarkar; Inorganic Chemistry 44 (2005) 7699–7701; doi:10.1021/ic050890p

data_4309864
_publ_section_title
;
Direct Incorporation of a Ferric Ion in the Porphyrinogen Core:
Tetrakis(cyclohexyl)iron Porphyrinogen Anion with Different Conformers and
Its Reaction with Iodine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7699
_journal_page_last               7701
_journal_paper_doi               10.1021/ic050890p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H48 Fe I N4, 2(C H2 Cl2), I3, I2'
_chemical_formula_sum            'C42 H52 Cl4 Fe I6 N4'
_chemical_formula_weight         1571.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.904(5)
_cell_angle_beta                 72.965(5)
_cell_angle_gamma                72.100(5)
_cell_formula_units_Z            2
_cell_length_a                   11.742(5)
_cell_length_b                   13.001(5)
_cell_length_c                   17.686(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     2456.0(16)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16338
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  0.6924
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.944
_refine_diff_density_min         -9.270
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+70.1796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                10164
_reflns_number_total             11658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050890psi20050602_100401.cif
_cod_data_source_block           24janbm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309864