#------------------------------------------------------------------------------
#$Date: 2022-04-26 12:23:46 +0300 (Tue, 26 Apr 2022) $
#$Revision: 274684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8105070
loop_
_publ_author_name
'Du, Chao-Jun'
'Wang, Zong-Dong'
'Zhu, Da-Feng'
'Zhu, Yuan-Liang'
'Zeng, Yan'
_publ_section_title
;
 Crystal structure of 3-iodophthalic acid, C8H5IO4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_page_last               244
_journal_paper_doi               10.1515/ncrs-2019-0598
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C8 H5 I O4'
_chemical_formula_sum            'C8 H5 I O4'
_chemical_formula_weight         292.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_cell_angle_alpha                99.906(3)
_cell_angle_beta                 97.718(3)
_cell_angle_gamma                105.651(3)
_cell_formula_units_Z            2
_cell_length_a                   4.5570(3)
_cell_length_b                   7.7720(5)
_cell_length_c                   12.7660(8)
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.914
_cell_volume                     421.02(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015) [1]'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015) [3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device       'Bruker APEX-II diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8356
_diffrn_reflns_theta_full        26.3992
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    3.779
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.3034
_exptl_crystal_description       needle
_exptl_crystal_F_000             275.3329
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4738
_refine_diff_density_min         -0.5887
_refine_diff_density_rms         0.1394
_refine_ls_d_res_high            0.7993
_refine_ls_d_res_low             7.3034
_refine_ls_goodness_of_fit_ref   1.0509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0509
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+0.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1565
_reflns_number_total             1724
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0598_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105070
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3a)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_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_refinement_flags_posn
C1 C 0.4001(6) 0.2386(3) 0.2537(2) 0.0105(5) Uani 1.000000 .
C2 C 0.2755(6) 0.2963(4) 0.3436(2) 0.0119(5) Uani 1.000000 .
C3 C 0.2739(6) 0.4767(4) 0.3720(2) 0.0157(6) Uani 1.000000 .
H3 H 0.1848(6) 0.5140(4) 0.4317(2) 0.0188(7) Uiso 1.000000 R
C4 C 0.4023(7) 0.6025(4) 0.3132(2) 0.0186(6) Uani 1.000000 .
H4 H 0.4029(7) 0.7262(4) 0.3334(2) 0.0223(7) Uiso 1.000000 R
C5 C 0.5291(6) 0.5487(4) 0.2253(2) 0.0162(6) Uani 1.000000 .
H5 H 0.6188(6) 0.6354(4) 0.1856(2) 0.0195(7) Uiso 1.000000 R
C6 C 0.5249(6) 0.3672(4) 0.1954(2) 0.0131(5) Uani 1.000000 .
C7 C 0.4006(6) 0.0442(4) 0.2180(2) 0.0113(5) Uani 1.000000 .
C8 C 0.1524(6) 0.1640(4) 0.4105(2) 0.0122(5) Uani 1.000000 .
I1 I 0.69137(4) 0.29139(3) 0.054076(16) 0.01835(7) Uani 1.000000 .
O1 O 0.1312(4) -0.0804(2) 0.16793(16) 0.0154(4) Uani 1.000000 .
H1 H -0.0148(9) -0.0349(15) 0.174(2) 0.0231(6) Uiso 1.000000 GR
O2 O 0.6351(4) -0.0001(3) 0.22628(17) 0.0165(4) Uani 1.000000 .
O3 O -0.0210(5) 0.2187(3) 0.47517(17) 0.0181(4) Uani 1.000000 .
H3a H -0.073(7) 0.142(2) 0.514(2) 0.0271(6) Uiso 1.000000 GR
O4 O 0.2127(4) 0.0194(2) 0.40536(16) 0.0162(4) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 118.3(2) . .
C7 C1 C2 122.5(2) . .
C7 C1 C6 119.1(2) . .
C3 C2 C1 120.4(2) . .
C8 C2 C1 119.7(2) . .
C8 C2 C3 119.9(2) . .
H3 C3 C2 119.93(16) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 119.93(16) . .
H4 C4 C3 119.88(16) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.88(16) . .
H5 C5 C4 120.15(16) . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.15(16) . .
C5 C6 C1 121.2(3) . .
I1 C6 C1 121.2(2) . .
I1 C6 C5 117.5(2) . .
O1 C7 C1 117.8(2) . .
O2 C7 C1 122.6(2) . .
O2 C7 O1 119.4(2) . .
O3 C8 C2 113.9(2) . .
O4 C8 C2 122.2(2) . .
O4 C8 O3 123.9(3) . .
H1 O1 C7 109.5 . .
H3a O3 C8 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.406(4) .
C1 C6 1.393(4) .
C1 C7 1.502(4) .
C2 C3 1.389(4) .
C2 C8 1.490(4) .
C3 H3 0.9500 .
C3 C4 1.387(4) .
C4 H4 0.9500 .
C4 C5 1.382(4) .
C5 H5 0.9500 .
C5 C6 1.391(4) .
C6 I1 2.102(3) .
C7 O1 1.337(3) .
C7 O2 1.205(3) .
C8 O3 1.313(3) .
C8 O4 1.221(3) .
O1 H1 0.8400 .
O3 H3a 0.8400 .
