[Phthalocyaninato(2‒)]arsenic(III) triiodide
Jan Janczak; Ynara Marina Idemori; Acta Crystallographica Section E 58 (2002) m36–m38; doi:10.1107/S1600536801021365

data_2200923
_publ_section_title
;
 [Phthalocyaninato(2--)]arsenic(III) triiodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m36
_journal_page_last               m38
_journal_paper_doi               10.1107/S1600536801021365
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[As (C32 H16 N8)] I3'
_chemical_formula_moiety         'C32 H16 As N8 1+, I3 1-'
_chemical_formula_sum            'C32 H16 As I3 N8'
_chemical_formula_weight         968.15
_chemical_name_common
;
Triiodide phthalocyaninato(2-) arsenic(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.652(2)
_cell_length_b                   17.558(4)
_cell_length_c                   19.668(4)
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     2974.4(11)
_computing_cell_refinement       'Kuma KM-4 CCD Software'
_computing_data_collection       'Kuma KM-4 CCD Software (Kuma, 2000)'
_computing_data_reduction        'Kuma 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      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type
'Kuma KM-4 with two-dimensional area CCD detector'
_diffrn_measurement_method       \w
_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  .0394
_diffrn_reflns_av_sigmaI/netI    .0842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26611
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_T_max  .6733
_exptl_absorpt_correction_T_min  .3589
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      2.16
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .476
_refine_diff_density_min         -.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .992
_refine_ls_R_factor_all          .1239
_refine_ls_R_factor_gt           .0483
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0071P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0340
_refine_ls_wR_factor_ref         .0415
_reflns_number_gt                4287
_reflns_number_total             7507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200923
_cod_database_fobs_code          2200923