#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/35/2013598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013598
loop_
_publ_author_name
'Dean, Philip A. W.'
'Craig, Donald C.'
'Scudder, Marcia L.'
'Dance, Ian G.'
_publ_section_title
;
 Tetraphenylarsonium iodide, a new determination
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m484
_journal_page_last               m486
_journal_paper_doi               10.1107/S0108270103022650
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[As(C6 H5)4] I'
_chemical_formula_moiety         'C24 H20 As + , I -'
_chemical_formula_sum            'C24 H20 As I'
_chemical_formula_weight         510.3
_chemical_name_systematic
;
tetraphenylarsonium iodide
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.174(2)
_cell_length_b                   12.174(2)
_cell_length_c                   6.885(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1020.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and CrystalMaker (Palmer, 2003)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            539
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      1.66
_exptl_crystal_density_method    'flotation in what'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Anomalous scattering'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     28
_refine_ls_number_reflns         499
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.030
_reflns_number_gt                499
_reflns_number_total             532
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1032.cif
_cod_data_source_block           I
_cod_database_code               2013598
_cod_database_fobs_code          2013598
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2+y,1/2-x,1/2-z
8 1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
As1 0.5000 0.5000 0.5000 0.0323(2) Uani 1. As
C1 0.5720(3) 0.6049(3) 0.6615(5) 0.0362(8) Uani 1. C
C2 0.5416(3) 0.7143(3) 0.6605(6) 0.0481(7) Uani 1. C
C3 0.5917(3) 0.7869(3) 0.7882(6) 0.0590(10) Uani 1. C
C4 0.6709(3) 0.7494(3) 0.9142(6) 0.0600(10) Uani 1. C
C5 0.7013(3) 0.6407(4) 0.9155(6) 0.0660(10) Uani 1. C
C6 0.6516(3) 0.5675(3) 0.7883(5) 0.0522(9) Uani 1. C
I1 1.0000 0.5000 0.7500 0.0782(3) Uani 1. I
HC2 0.4839 0.7409 0.5685 0.064 Uani 1. H
HC3 0.5702 0.8662 0.7886 0.080 Uani 1. H
HC4 0.7068 0.8020 1.0060 0.074 Uani 1. H
HC5 0.7590 0.6144 1.0078 0.095 Uani 1. H
HC6 0.6733 0.4883 0.7884 0.069 Uani 1. H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
As1 0.0319(3) 0.0319(3) 0.0331(4) 0.0000 0.0000 0.0000 As
C1 0.0350(10) 0.0400(10) 0.0340(10) -0.0043(9) 0.0040(10) 0.0010(10) C
C2 0.0400(10) 0.0410(10) 0.063(2) -0.0011(9) 0.0000(10) -0.0090(10) C
C3 0.051(2) 0.0520(10) 0.073(2) -0.0080(10) 0.005(2) -0.0210(10) C
C4 0.070(2) 0.0640(10) 0.047(2) -0.0250(10) 0.0010(10) -0.0090(10) C
C5 0.083(2) 0.062(2) 0.052(2) -0.0280(10) -0.025(2) 0.0110(10) C
C6 0.059(2) 0.0480(10) 0.049(2) -0.0140(10) -0.0180(10) 0.0100(10) C
I1 0.0718(4) 0.0718(4) 0.0911(7) 0.0000 0.0000 0.0000 I
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 As1 C1 1_555 1_555 2_665 108.7(2) no
C1 As1 C1 1_555 1_555 3_566 109.90(10) no
C1 As1 C1 1_555 1_555 4_656 109.90(10) no
C1 As1 C1 2_665 1_555 3_566 109.90(10) no
C1 As1 C1 2_665 1_555 4_656 109.90(10) no
C1 As1 C1 3_566 1_555 4_656 108.7(2) no
As1 C1 C2 1_555 1_555 1_555 121.3(3) no
As1 C1 C6 1_555 1_555 1_555 118.0(3) no
C2 C1 C6 1_555 1_555 1_555 120.6(4) no
C1 C2 C3 1_555 1_555 1_555 119.5(3) no
C2 C3 C4 1_555 1_555 1_555 119.8(4) no
C3 C4 C5 1_555 1_555 1_555 120.8(5) no
C4 C5 C6 1_555 1_555 1_555 119.8(4) no
C1 C6 C5 1_555 1_555 1_555 119.5(3) no
C1 C2 HC2 1_555 1_555 1_555 120.2 no
C1 C6 HC6 1_555 1_555 1_555 120.2 no
C2 C3 HC3 1_555 1_555 1_555 120.2 no
C3 C4 HC4 1_555 1_555 1_555 119.6 no
C3 C2 HC2 1_555 1_555 1_555 120.2 no
C4 C5 HC5 1_555 1_555 1_555 120.2 no
C4 C3 HC3 1_555 1_555 1_555 120.2 no
C5 C6 HC6 1_555 1_555 1_555 120.2 no
C5 C4 HC4 1_555 1_555 1_555 119.6 no
C6 C5 HC5 1_555 1_555 1_555 120.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 C1 1_555 1_555 1.907(4) no
As1 C1 1_555 2_665 1.907(4) no
As1 C1 1_555 3_566 1.907(4) no
As1 C1 1_555 4_656 1.907(4) no
C1 C2 1_555 1_555 1.382(4) no
C1 C6 1_555 1_555 1.382(4) no
C2 C3 1_555 1_555 1.387(5) no
C3 C4 1_555 1_555 1.375(4) no
C4 C5 1_555 1_555 1.375(4) no
C5 C6 1_555 1_555 1.387(5) no
C2 HC2 1_555 1_555 1.0 no
C3 HC3 1_555 1_555 1.0 no
C4 HC4 1_555 1_555 1.0 no
C5 HC5 1_555 1_555 1.0 no
C6 HC6 1_555 1_555 1.0 no
