(Phthalocyaninato)antimony Iodide
Kubiak, Ryszard; Razik, Mariola; Acta Crystallographica Section C 54 (1998) 483–485; doi:10.1107/S0108270197016867

data_2007199
_publ_contact_author
; Dr Ryszard Kubiak
  W. Trzebiatowski Institute of Low Temperature and Structure Research
  Polish Academy of Sciences
  50--950 Wroc\/law
  P.O. Box 937
  Poland
;
_publ_section_title
;
 (Phthalocyaninato)antimony Iodide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              483
_journal_page_last               485
_journal_paper_doi               10.1107/S0108270197016867
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C32 H16 N8 Sb I'
_chemical_formula_moiety         '[(C32 H16 N8) Sb]I'
_chemical_formula_sum            'C32 H16 I N8 Sb'
_chemical_formula_weight         761.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                86.17(3)
_cell_angle_beta                 81.83(3)
_cell_angle_gamma                76.31(3)
_cell_formula_units_Z            2
_cell_length_a                   10.458(2)
_cell_length_b                   10.925(2)
_cell_length_c                   12.097(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     1328.4(5)
_computing_cell_refinement       'Kuma (1995) diffractometer software'
_computing_data_collection       'Kuma (1995) diffractometer software'
_computing_data_reduction        'Kuma (1995) diffractometer software'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM--4 diffractometer'
_diffrn_measurement_method       \w--2\q
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12122
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            black--violet
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          .0387
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1001
_refine_ls_wR_factor_obs         .0859
_reflns_number_observed          4411
_reflns_number_total             6960
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1152.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1328.4(4)
_cod_original_formula_sum        'C32 H16 N8 Sb I'
_cod_database_code               2007199