#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/86/2018668.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_2018668
loop_
_publ_author_name
'Ilyin, Igor Yu.'
'Pushkarevsky, Nikolay A.'
'Kuratieva, Natalia V.'
'Naumov, Dmitry Yu.'
'Konchenko, Sergey N.'
_publ_section_title
;
 X-(Diiodoarsanyl)benzoic acid (X = 3 and 4)
;
_journal_coeditor_code           SK3449
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m323
_journal_page_last               m325
_journal_paper_doi               10.1107/S0108270112040000
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[As (C7 H5 O2) I2]'
_chemical_formula_moiety         'C7 H5 As I2 O2'
_chemical_formula_sum            'C7 H5 As I2 O2'
_chemical_formula_weight         449.83
_chemical_name_systematic
;
4-(Diiodoarsanyl)benzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                107.148(2)
_cell_angle_beta                 91.569(2)
_cell_angle_gamma                96.376(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8992(2)
_cell_length_b                   8.4434(5)
_cell_length_c                   13.6616(9)
_cell_measurement_reflns_used    2330
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.54
_cell_volume                     535.59(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff et al., 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3909
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.898
_exptl_absorpt_correction_T_max  0.2973
_exptl_absorpt_correction_T_min  0.1467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0622P)²+0.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1859
_reflns_number_total             2144
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3449.cif
_cod_data_source_block           I
_cod_database_code               2018668
_cod_database_fobs_code          2018668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
I I1 1.02638(11) 0.14239(5) 0.22256(4) 0.06112(19) Uani d . 1 1
I I2 0.69106(11) 0.27248(7) -0.00248(3) 0.0675(2) Uani d . 1 1
As As1 1.02783(11) 0.39534(7) 0.15666(4) 0.03714(18) Uani d . 1 1
O O1 0.1103(9) 0.7967(6) 0.4937(3) 0.0499(10) Uani d . 1 1
H H1 -0.0001 0.8608 0.5195 0.060 Uiso calc R 1 1
O O2 0.2277(9) 0.9884(5) 0.4150(3) 0.0467(10) Uani d . 1 1
C C1 0.2460(11) 0.8530(7) 0.4280(4) 0.0351(11) Uani d . 1 1
C C2 0.4299(10) 0.7365(6) 0.3660(4) 0.0324(11) Uani d . 1 1
C C3 0.4613(12) 0.5840(7) 0.3834(4) 0.0400(12) Uani d . 1 1
H H3 0.3686 0.5533 0.4347 0.048 Uiso calc R 1 1
C C4 0.6327(12) 0.4782(7) 0.3231(4) 0.0404(12) Uani d . 1 1
H H4 0.6549 0.3770 0.3346 0.048 Uiso calc R 1 1
C C5 0.7686(10) 0.5235(6) 0.2469(4) 0.0313(10) Uani d . 1 1
C C6 0.7396(11) 0.6757(7) 0.2302(4) 0.0389(12) Uani d . 1 1
H H6 0.8350 0.7064 0.1794 0.047 Uiso calc R 1 1
C C7 0.5689(11) 0.7821(7) 0.2891(4) 0.0365(11) Uani d . 1 1
H H7 0.5477 0.8831 0.2771 0.044 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 As1 I1 101.11(16)
C5 As1 I2 96.83(15)
I1 As1 I2 100.32(3)
C1 O1 H1 109.5
O2 C1 O1 124.2(5)
O2 C1 C2 121.1(5)
O1 C1 C2 114.7(5)
C7 C2 C3 120.0(5)
C7 C2 C1 118.5(5)
C3 C2 C1 121.5(5)
C4 C3 C2 119.7(5)
C4 C3 H3 120.2
C2 C3 H3 120.2
C5 C4 C3 120.1(5)
C5 C4 H4 120.0
C3 C4 H4 120.0
C4 C5 C6 120.3(5)
C4 C5 As1 126.3(4)
C6 C5 As1 113.4(4)
C7 C6 C5 120.4(5)
C7 C6 H6 119.8
C5 C6 H6 119.8
C6 C7 C2 119.5(5)
C6 C7 H7 120.2
C2 C7 H7 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 As1 2.5501(7)
I2 As1 2.5726(8)
As1 C5 1.977(5)
O1 C1 1.300(7)
O1 H1 0.8200
O2 C1 1.220(7)
C1 C2 1.498(7)
C2 C7 1.392(8)
C2 C3 1.400(8)
C3 C4 1.397(7)
C3 H3 0.9300
C4 C5 1.375(7)
C4 H4 0.9300
C5 C6 1.391(8)
C6 C7 1.389(7)
C6 H6 0.9300
C7 H7 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 C1 C2 C7 -3.4(8)
O1 C1 C2 C7 175.8(5)
O2 C1 C2 C3 177.2(5)
O1 C1 C2 C3 -3.6(7)
C7 C2 C3 C4 0.0(8)
C1 C2 C3 C4 179.3(5)
C2 C3 C4 C5 -0.3(9)
C3 C4 C5 C6 0.9(9)
C3 C4 C5 As1 178.0(4)
I1 As1 C5 C4 0.0(5)
I2 As1 C5 C4 101.9(5)
I1 As1 C5 C6 177.2(4)
I2 As1 C5 C6 -80.8(4)
C4 C5 C6 C7 -1.2(8)
As1 C5 C6 C7 -178.7(4)
C5 C6 C7 C2 0.9(8)
C3 C2 C7 C6 -0.3(8)
C1 C2 C7 C6 -179.7(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 207520
