Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)
Yang, Jun; Zhang, Cuijuan; Chu, Jiaxiang; IUCrData 9 (2024) x240496–; doi:10.1107/S2414314624004966

data_1571779
_publ_section_title
;
 Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)
;
_journal_coeditor_code           HB4470
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240496
_journal_paper_doi               10.1107/S2414314624004966
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C84 H52 N12 O4) Cl]'
_chemical_formula_moiety         'C84 H52 Cl Fe N12 O4'
_chemical_formula_sum            'C84 H52 Cl Fe N12 O4'
_chemical_formula_weight         1384.68
_chemical_name_systematic
;
Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.332(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1771(19)
_cell_length_b                   12.7959(10)
_cell_length_c                   22.5404(16)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.47
_cell_volume                     6576.5(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Bourhis et al., 2015)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.321
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0246P)^2^+12.3743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                5979
_reflns_number_total             6685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4470.cif
_cod_data_source_block           I
_cod_database_code               1571779
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              80469
_shelx_res_checksum              70373