Crystal structure of bis(4-nitroaniline-κ<i>N</i>^1^)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cobalt(III) chloride dichloromethane monosolvate
Belghith, Yassine; Mansour, Anissa; Nasri, Habib; Acta Crystallographica Section E 70 (2014) m312–m313; doi:10.1107/S1600536814016274

data_2239819
_publ_section_title
;
 Crystal structure of
 bis(4-nitroaniline-\k<i>N</i>^1^)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(III)
 chloride dichloromethane monosolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m312
_journal_page_last               m313
_journal_paper_doi               10.1107/S1600536814016274
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co (C44 H28 N4) (C6 H6 N2 O2)2] Cl, C H2 Cl2'
_chemical_formula_moiety         'C56 Co1 H40 N8 O4 +, Cl -, C1 H2 Cl2'
_chemical_formula_sum            'C57 H42 Cl3 Co N8 O4'
_chemical_formula_weight         1068.30
_chemical_name_systematic
'Bis(4-nitroaniline-\k<i>N</i>^1^)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(III) chloride dichloromethane monosolvate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.604(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3527(9)
_cell_length_b                   12.4492(10)
_cell_length_c                   14.8935(14)
_cell_measurement_reflns_used    22812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.95
_cell_volume                     2463.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20514
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         4853
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0370P)^2^+2.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4083
_reflns_number_total             4853
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5802sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yC'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C57 H42 Cl3 Co1 N8 O4'
_cod_database_code               2239819
_cod_database_fobs_code          2239819