Synthesis and crystal structure of bis-(<i>tert</i>-butyl isocyanide-κ<i>C</i>)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-κ<sup>4</sup><i>N</i>]iron(II).
Nasri, Soumaya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 931–935; doi:10.1107/S2056989023008083

data_2312389
_publ_section_title
;
 Synthesis and crystal structure of bis-(<i>tert</i>-butyl
 isocyanide-&#x3ba;<i>C</i>)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-&#x3ba;<sup>4</sup><i>N</i>]iron(II).
;
_journal_coeditor_code           HB8075
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              931
_journal_page_last               935
_journal_paper_doi               10.1107/S2056989023008083
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Fe (C44 H24 Cl4 N4) (C5 H9 N)2]'
_chemical_formula_moiety         'C54 H42 Cl4 Fe N6'
_chemical_formula_sum            'C54 H42 Cl4 Fe N6'
_chemical_formula_weight         972.58
_chemical_name_systematic
;Bis(<i>tert</i>-butyl
isocyanide-\k<i>C</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-\k^4^<i>N</i>]iron(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.0150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9679(5)
_cell_length_b                   16.9240(7)
_cell_length_c                   13.3536(5)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.232
_cell_measurement_theta_min      2.362
_cell_volume                     2264.15(16)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL 2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 1.0 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.368
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.8163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                4077
_reflns_number_total             5201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8075sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312389
_shelx_hkl_checksum              29134
_shelx_res_checksum              41944
_shelxl_version_number           .2013
_cod_database_fobs_code 2312389