Bis{[phthalocyaninato(2‒)]arsenic(III)} octaiododiarsenic(III)
Jan Janczak; Genivaldo Júlio Perpétuo; Acta Crystallographica Section C 62 (2006) m45–m47; doi:10.1107/S0108270105042113

data_2014322
_publ_section_title
;
 Bis{[phthalocyaninato(2--)]arsenic(III)} octaiododiarsenic(III)
;
_journal_coeditor_code           FA1174
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m45
_journal_page_last               m47
_journal_paper_doi               10.1107/S0108270105042113
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[As (C32 H16 N8)]2 [As2 I8]'
_chemical_formula_moiety         '2C32 H16 As N8, As2 I8'
_chemical_formula_sum            'C64 H32 As4 I8 N16'
_chemical_formula_weight         2339.94
_chemical_name_systematic
;
Bis{[phthalocyaninato(2-)]arsenic(III)} octaiododiarsenic(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                 97.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.357(3)
_cell_length_b                   16.537(2)
_cell_length_c                   21.783(3)
_cell_measurement_reflns_used    5312
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.25
_cell_volume                     6919.6(17)
_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, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37315
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  0.2731
_exptl_absorpt_correction_T_min  0.2115
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990b)
;
_exptl_crystal_colour            black--violet
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_meas      2.24
_exptl_crystal_density_method    'flotation in what?'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                5312
_reflns_number_total             8498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014322
_cod_database_fobs_code          2014322