Dichlorido(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)antimony(V) hexachloridoantimonate(V)
Soury, Raoudha; Belkhiria, Mohamed Salah; Giorgi, Michel; Nasri, Habib; Acta Crystallographica Section E 70 (2014) m256–m257; doi:10.1107/S1600536814012653

data_2239657
_publ_section_title
;
 Dichlorido(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)antimony(V)
 hexachloridoantimonate(V)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m256
_journal_page_last               m257
_journal_paper_doi               10.1107/S1600536814012653
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sb (C44 H28 N4) Cl2] [Sb Cl6]'
_chemical_formula_moiety         'C44 H28 Cl2 N4 Sb +, Cl6 Sb -'
_chemical_formula_sum            'C44 H28 Cl8 N4 Sb2'
_chemical_formula_weight         1139.80
_chemical_name_systematic
;
Dichlorido(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)antimony(V)
hexachloridoantimonate(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.685(2)
_cell_angle_beta                 83.398(2)
_cell_angle_gamma                63.050(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2044(4)
_cell_length_b                   11.1242(4)
_cell_length_c                   11.3901(4)
_cell_measurement_reflns_used    22201
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.081
_cell_measurement_theta_min      1.896
_cell_volume                     1086.73(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19871
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.452
_refine_ls_extinction_coef       0.042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+7.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4433
_reflns_number_total             4749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5356sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1086.73(7)
_cod_database_code               2239657
_cod_database_fobs_code          2239657