Unique Axial Imidazole Geometries of Fully Halogenated Iron(II) Porphyrin Complexes: Crystal Structures and Mössbauer Spectroscopic Studies.
Hu, Bin; He, Mingrui; Yao, Zhen; Schulz, Charles E.; Li, Jianfeng; Inorganic chemistry 55 (2016) 9632–9643; doi:10.1021/acs.inorgchem.6b01364

data_4348563
_publ_section_title
;
 Unique Axial Imidazole Geometries of Fully Halogenated Iron(II) Porphyrin
 Complexes: Crystal Structures and M\"ossbauer Spectroscopic Studies.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9632
_journal_page_last               9643
_journal_paper_doi               10.1021/acs.inorgchem.6b01364
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         C54H16Br8F20FeN8
_chemical_formula_sum            'C54 H16 Br8 F20 Fe N8'
_chemical_formula_weight         1851.88
_chemical_name_common            '[FeTFPPBr8(1-EtIm)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                78.4159(16)
_cell_angle_beta                 63.6903(17)
_cell_angle_gamma                89.2151(16)
_cell_formula_units_Z            2
_cell_length_a                   14.3704(8)
_cell_length_b                   14.3747(7)
_cell_length_c                   15.2954(8)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7531
_cell_measurement_theta_min      2.7275
_cell_volume                     2764.4(3)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2015)'
_computing_publication_material
'XCIF (Sheldrick, 2015)/ enCIFer (CCDC, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker D8 QUEST System'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.766
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.172
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+12.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9902
_reflns_number_total             11658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01364_si_005.cif
_cod_data_source_block           twin4
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_source' was replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348563
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.638
_shelxl_version_number           2014/6
_shelx_res_checksum              24917
_shelx_hkl_checksum              28117