Crystal structure of chlorido{5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-κ4N}iron(III)
Awasabisah, Dennis; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m42–; doi:10.1107/S205698901500153X

data_2019832
_publ_section_title
;
 Crystal structure of
 chlorido{5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-\k4N}iron(III)
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m42
_journal_paper_doi               10.1107/S205698901500153X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C64 H64 N8 O4) Cl]'
_chemical_formula_moiety         'C64 H64 Cl Fe N8 O4'
_chemical_formula_sum            'C64 H64 Cl Fe N8 O4'
_chemical_formula_weight         1100.53
_chemical_name_systematic
Chlorido{5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-\k^4^<i>N</i>}iron(III)
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.570(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.763(3)
_cell_length_b                   17.652(3)
_cell_length_c                   20.145(4)
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.16
_cell_volume                     5913.8(18)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.949
_diffrn_reflns_theta_min         1.682
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         18970
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                9442
_reflns_number_total             18970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5357sup1.cf
_cod_data_source_block           I
_cod_database_code               2019832
_cod_database_fobs_code          2019832
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              94696
_shelx_res_checksum              10521