Tetrakis[phthalocyaninato(2‒)antimony(III)] hexadecaiodotetraantimony(III)
Janczak, Jan; Idemori, Ynara Marina; Acta Crystallographica Section C 58 (2002) m23–m25; doi:10.1107/S0108270101017590

data_2012440
_publ_section_title
;
 Tetrakis[phthalocyaninato(2--)antimony(III)]
 hexadecaiodotetraantimony(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m23
_journal_page_last               m25
_journal_paper_doi               10.1107/S0108270101017590
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '[(C32H16N8)Sb]4[Sb4I16]'
_chemical_formula_sum            'C128 H64 I16 N32 Sb8'
_chemical_formula_weight         5054.62
_chemical_melting_point          decomposition
_chemical_name_common            'Antimony phthalocyanine - antimony iodide'
_chemical_name_systematic
;
Tetrakis(phthalocyaninato(2-)antimony(III) hexadecaiodotetraantimony(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                88.59(3)
_cell_angle_beta                 62.54(3)
_cell_angle_gamma                69.16(3)
_cell_formula_units_Z            1
_cell_length_a                   15.963(3)
_cell_length_b                   16.051(3)
_cell_length_c                   16.552(3)
_cell_measurement_reflns_used    10265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     3466.9(18)
_computing_cell_refinement
'KUMA KM-4 CCD software (Kuma Diffraction, 1999)'
_computing_data_collection
'KUMA KM-4 CCD software (Kuma Diffraction, 1999)'
_computing_data_reduction
'KUMA KM-4 CCD software (Kuma Diffraction, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device_type
;
KUMA KM-4 with two dimensional area 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     .71073
_diffrn_reflns_av_R_equivalents  .0260
_diffrn_reflns_av_sigmaI/netI    .0428
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29594
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.157
_exptl_absorpt_correction_T_max  .6831
_exptl_absorpt_correction_T_min  .4253
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990)
;
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      2.42
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          .0620
_refine_ls_R_factor_gt           .0365
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0728
_refine_ls_wR_factor_ref         .0785
_reflns_number_gt                10265
_reflns_number_total             14695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            na1539.cif
_cod_data_source_block           I
_cod_original_cell_volume        3466.9(11)
_cod_database_code               2012440
_cod_database_fobs_code          2012440