#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009711.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_2009711
loop_
_publ_author_name
'Abbas, S.'
'Godfrey, S.M.'
'McAuliffe, C.A.'
'Pritchard, R.G.'
_publ_section_title
;
 A cubic modification of (triphenylarsine)diiodine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              717
_journal_page_last               719
_journal_paper_doi               10.1107/S0108270193012284
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H15 As1 I2'
_chemical_formula_structural     'C18 H15 As1 I2'
_chemical_formula_sum            'C18 H15 As I2'
_chemical_formula_weight         560.05
_chemical_name_systematic
;
Triphenylarsine diiodine
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   15.448(3)
_cell_length_b                   15.448(3)
_cell_length_c                   15.448(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      6.41
_cell_volume                     3686.5(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'TEXSAN: PROCESS (MSC. 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN: FINISH (MSC, 1985). Literature survey: CSSR (1984)'
_computing_structure_refinement  'TEXSAN: LS (MSC, 1985)'
_computing_structure_solution    'SHELXS (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1918
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        -1.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.1465
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       needle
_exptl_crystal_F_000             2096.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.53416
_refine_diff_density_min         0.61221
_refine_ls_extinction_coef       7(2)E-8
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.280
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         439
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.0057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0417
_reflns_number_observed          439
_reflns_number_total             1221
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1065.cif
_cod_data_source_block           EDUC2
_cod_original_cell_volume        3686.9(7)
_cod_original_sg_symbol_H-M      'P a -3                 '
_cod_original_formula_sum        'C18 H15 As1 I2'
_cod_database_code               2009711
loop_
_symmetry_equiv_pos_as_xyz
'+x  ,  +y  ,  +z'
'-x  ,1/2+y  ,1/2-z'
'+z  ,  +x  ,  +y'
'-z  ,1/2+x  ,1/2-y'
'+y  ,  +z  ,  +x'
'-y  ,1/2+z  ,1/2-x'
'-x  ,  -y  ,  -z'
'+x  ,1/2-y  ,1/2+z'
'-z  ,  -x  ,  -y'
'+z  ,1/2-x  ,1/2+y'
'-y  ,  -z  ,  -x'
'+y  ,1/2-z  ,1/2+x'
'1/2+x  ,1/2-y  ,  -z'
'1/2-x  ,  -y  ,1/2+z'
'1/2+z  ,1/2-x  ,  -y'
'1/2-z  ,  -x  ,1/2+y'
'1/2+y  ,1/2-z  ,  -x'
'1/2-y  ,  -z  ,1/2+x'
'1/2-x  ,1/2+y  ,  +z'
'1/2+x  ,  +y  ,1/2-z'
'1/2-z  ,1/2+x  ,  +y'
'1/2+z  ,  +x  ,1/2-y'
'1/2-y  ,1/2+z  ,  +x'
'1/2+y  ,  +z  ,1/2-x'
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
I(1) 0.0554(6) 0.0554 0.0554 0.0014 0.0014 0.0014
I(2) 0.0782(8) 0.0782 0.0782 -0.0143 -0.0143 -0.0143
As(1) 0.0508(8) 0.0508 0.0508 -0.0009 -0.0009 -0.0009
C(1) 0.038(9) 0.070(10) 0.048(10) 0.006(9) 0.007(8) 0.017(9)
C(2) 0.100(10) 0.050(10) 0.060(10) 0.000(10) 0.000(10) -0.011(9)
C(3) 0.060(10) 0.10(2) 0.070(10) -0.010(10) 0.020(10) 0.000(10)
C(4) 0.070(10) 0.090(10) 0.050(10) 0.020(10) 0.000(10) -0.010(10)
C(5) 0.070(10) 0.038(9) 0.070(10) 0.000(10) -0.002(10) 0.013(9)
C(6) 0.060(10) 0.043(10) 0.070(10) 0.002(9) 0.010(10) 0.006(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(1) 0.78896(6) 0.78896 0.78896 0.0554
I(2) 0.67634(7) 0.67634 0.67634 0.0782
As(1) 0.88671(10) 0.88671 0.88671 0.0508
C(1) 0.8215(10) 0.9800(10) 0.9347(9) 0.0526
C(2) 0.7490(10) 0.9630(10) 0.9781(10) 0.0683
C(3) 0.6970(10) 1.0240(10) 1.0160(10) 0.0736
C(4) 0.7240(10) 1.1090(10) 1.0090(10) 0.0714
C(5) 0.7970(10) 1.1280(10) 0.9648(10) 0.0602
C(6) 0.8477(10) 1.0640(10) 0.9260(10) 0.0563
H(2) 0.7322 0.9036 0.9828 0.0819
H(3) 0.6452 1.0085 1.0460 0.0883
H(4) 0.6915 1.1542 1.0353 0.0857
H(5) 0.8145 1.1868 0.9598 0.0722
H(6) 0.8988 1.0789 0.8954 0.0676
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables'
H 0.000 0.000 'International Tables'
As -0.030 2.007 'International Tables'
I -0.726 1.812 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 2
-2 -2 -2
-1 -2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I(2) I(1) As(1) 180.00 yes
I(1) As(1) C(1) 110.9(5) yes
C(1) As(1) C(1) 108.0(5) yes
As(1) C(1) C(2) 119.0(10) yes
As(1) C(1) C(6) 122.0(10) yes
C(2) C(1) C(6) 119.0(10) yes
C(1) C(2) C(3) 124(2) yes
C(2) C(3) C(4) 116(2) yes
C(3) C(4) C(5) 120(2) yes
C(4) C(5) C(6) 122.0(10) yes
C(1) C(6) C(5) 118.0(10) yes
C(1) C(2) H(2) 117.79 ?
C(3) C(2) H(2) 117.72 ?
C(2) C(3) H(3) 121.97 ?
C(4) C(3) H(3) 121.99 ?
C(3) C(4) H(4) 119.98 ?
C(5) C(4) H(4) 120.06 ?
C(4) C(5) H(5) 118.88 ?
C(6) C(5) H(5) 118.85 ?
C(1) C(6) H(6) 121.12 ?
C(5) C(6) H(6) 121.15 ?
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
I(1) I(2) . . 3.014(3) yes
I(1) As(1) . . 2.616(3) yes
As(1) C(1) . . 1.910(10) yes
C(1) C(2) . . 1.33(2) yes
C(1) C(6) . . 1.37(2) yes
C(2) C(3) . . 1.38(2) yes
C(3) C(4) . . 1.39(2) yes
C(4) C(5) . . 1.35(2) yes
C(5) C(6) . . 1.39(2) yes
C(2) H(2) . . 0.950 ?
C(3) H(3) . . 0.950 ?
C(4) H(4) . . 0.950 ?
C(5) H(5) . . 0.950 ?
C(6) H(6) . . 0.950 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057159
