An electrically conducting crystal composed of an octahedrally ligated porphyrin complex with high-spin iron(iii)
Nishi, Miki; Ishii, Ryuta; Ikeda, Mitsuo; Hanasaki, Noriaki; Hoshino, Norihisa; Akutagawa, Tomoyuki; Sumimoto, Michinori; Matsuda, Masaki; Dalton Transactions  (2018) –; doi:10.1039/C7DT04649A

data_7045580
_publ_section_title
;
 An electrically conducting crystal composed of an octahedrally ligated
 porphyrin complex with high-spin iron(iii)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT04649A
_journal_year                    2018
_chemical_formula_moiety         '2(C36 H20 Br2 Fe N4), C24 H20 P'
_chemical_formula_sum            'C96 H60 Br4 Fe2 N8 P'
_chemical_formula_weight         1787.83
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.5280(7)
_cell_length_b                   21.5280(7)
_cell_length_c                   7.5898(2)
_cell_measurement_reflns_used    20863
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      4.11
_cell_volume                     3517.53(19)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2015)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2015)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-2004 (Burla, 2004)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            38536
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         4.107
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    6.660
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2010)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       needle
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0728P)^2^+4.9932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2761
_reflns_number_total             3197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04649a2.cif
_cod_data_source_block           TPPFetbpBr120K
_cod_original_cell_volume        3517.5(2)
_cod_database_code               7045580
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              20212