Tetrakis[phthalocyaninato(2‒)antimony(III)] docosaiodohexaantimony(III)
Jan Janczak; Genivaldo Júlio Perpétuo; Acta Crystallographica Section C 62 (2006) m323–m326; doi:10.1107/S010827010601910X

data_2015433
_publ_section_title
;
 Tetrakis[phthalocyaninato(2--)antimony(III)]
 docosaiodohexaantimony(III)
;
_journal_coeditor_code           GD3021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m323
_journal_page_last               m326
_journal_paper_doi               10.1107/S010827010601910X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sb (C32 H16 N8)]4 [Sb6 I22]'
_chemical_formula_moiety         '4C32 H16 N8 Sb 2+, I22 Sb6 4-'
_chemical_formula_sum            'C128 H64 I22 N32 Sb10'
_chemical_formula_weight         6059.42
_chemical_melting_point          decomposition
_chemical_name_common            'antimonium phthalocyanine'
_chemical_name_systematic
;
Tetrakis[phthalocyaninato(2-)antimony(III)] docosaiodohexaantimony(III)
;
_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
_cell_angle_alpha                94.99(3)
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                114.88(3)
_cell_formula_units_Z            1
_cell_length_a                   14.708(3)
_cell_length_b                   15.633(3)
_cell_length_c                   19.158(4)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.36
_cell_volume                     3924.4(18)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2002)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kuma KM-4 diffractometer with CCD detector'
_diffrn_measurement_method       '\w scan'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34137
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    6.075
_exptl_absorpt_correction_T_max  0.5273
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990b)'
_exptl_crystal_colour            black--violet
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_meas      2.56
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0181P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                10908
_reflns_number_total             19326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3021.cif
_cod_data_source_block           I
_cod_database_code               2015433
_cod_database_fobs_code          2015433