Crystal structure of 3-iodophthalic acid, C8H5IO4
Du, Chao-Jun; Wang, Zong-Dong; Zhu, Da-Feng; Zhu, Yuan-Liang; Zeng, Yan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 243–244; doi:10.1515/ncrs-2019-0598

data_8105070
_publ_section_title
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 Crystal structure of 3-iodophthalic acid, C8H5IO4
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur 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       '\f and \w 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
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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 \l/2 correction factor is Not present.
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_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/[\s^2^(Fo^2^)+(0.0171P)^2^+0.2727P] where P=(Fo^2^+2Fc^2^)/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
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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)
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_olex2_submission_special_instructions 'No special instructions were received'