Bis{[phthalocyaninato(2‒)]antimony(III)} tetradecaiodotetraantimonate(III)
Genivaldo Júlio Perpétuo; Jan Janczak; Acta Crystallographica Section E 61 (2005) m2003–m2005; doi:10.1107/S1600536805028485

data_2206988
_publ_section_title
;
 Bis{[phthalocyaninato(2--)]antimony(III)}
 tetradecaiodotetraantimonate(III)
;
_journal_coeditor_code           IS6121
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2003
_journal_page_last               m2005
_journal_paper_doi               10.1107/S1600536805028485
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sb (C32 H16 N8)]2 [Sb4 I14]'
_chemical_formula_moiety         '2C32 H16 N8 Sb + , I14 Sb4 2-'
_chemical_formula_sum            'C64 H32 I14 N16 Sb6'
_chemical_formula_weight         3532.16
_chemical_name_common
;
antimonium phthalocyanine
;
_chemical_name_systematic
;
Bis{[phthalocyaninato(2-)]antimony(III)} tetradecaiodotetraantimony(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.179(4)
_cell_length_b                   13.822(3)
_cell_length_c                   24.112(4)
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      3.41
_cell_volume                     8275(3)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2001)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4 (plus CCD area-detector)'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34609
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(face-indexed; SHELXTL, Sheldrick, 1990)'
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_density_meas      2.83
_exptl_crystal_density_method
;
flotation in a mixture of CHCl~3~ and CHBr~3~
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.454
_refine_diff_density_min         -2.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0578P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                6039
_reflns_number_total             9652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6121.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206988
_cod_database_fobs_code          2206988