[Phthalocyaninato(2‒)]antimony(III) chloride
Janczak, Jan; Kubiak, Ryszard; Acta Crystallographica Section C 57 (2001) 55–57; doi:10.1107/S0108270100015420

data_2011729
_publ_section_title
;
 [Phthalocyaninato(2--)]antimony(III) chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              55
_journal_page_last               57
_journal_paper_doi               10.1107/S0108270100015420
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sb(C32 H16 ClN8 )]'
_chemical_formula_moiety         'C32 H16 ClN8 Sb'
_chemical_formula_sum            'C32 H16 Cl N8 Sb'
_chemical_formula_weight         669.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.96(3)
_cell_angle_beta                 96.21(3)
_cell_angle_gamma                92.37(3)
_cell_formula_units_Z            2
_cell_length_a                   9.560(2)
_cell_length_b                   10.806(2)
_cell_length_c                   12.462(2)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1277.8(4)
_computing_cell_refinement       'KUMA-KM4 CCD software'
_computing_data_collection       'KUMA-KM4 CCD software (KUMA, 1998)'
_computing_data_reduction        'KUMA-KM4 CCD software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .867
_diffrn_measurement_device_type
;
KUMA KM-4 diffractometer equipped with a two-dimension 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  .0353
_diffrn_reflns_av_sigmaI/netI    .1083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .695
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed (SHELXTL; Sheldrick, 1990)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      1.74
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         .754
_refine_diff_density_min         -.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .1174
_refine_ls_R_factor_gt           .0498
_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^)+(0.0110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0605
_reflns_number_gt                2834
_reflns_number_total             6190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1489.cif
_cod_data_source_block           I
_cod_database_code               2011729
_cod_database_fobs_code          2011729