Chlorido(pyridine-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cobalt(III) chloroform hemisolvate
Belghith, Yassin; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 68 (2012) m1104–m1105; doi:10.1107/S1600536812032564

data_2235990
_publ_section_title
;
 Chlorido(pyridine-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(III)
 chloroform hemisolvate
;
_journal_coeditor_code           SU2453
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1104
_journal_page_last               m1105
_journal_paper_doi               10.1107/S1600536812032564
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Cl (C44 H28 N4) (C5 H5 N)] , 0.5C H Cl3'
_chemical_formula_moiety         'C49.5 H33.5 Cl2.5 Co N5 '
_chemical_formula_sum            'C49.5 H33.5 Cl2.5 Co N5'
_chemical_formula_weight         845.90
_chemical_name_systematic
'Chlorido(pyridine-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(III) chloroform hemisolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.541(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0467(3)
_cell_length_b                   23.4240(7)
_cell_length_c                   14.3264(5)
_cell_measurement_reflns_used    25194
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.97
_cell_volume                     4256.5(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Xcalibur Sapphire2 diffractometer with a large Be window'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43618
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0587P)^2^+2.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                7213
_reflns_number_total             8690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2453.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235990
_cod_database_fobs_code          2235990