3-(1,2,2-Triiodoethenyl)benzoic acid
Szell, Patrick M.J.; Gabidullin, Bulat; Bryce, David L.; IUCrData 3 (2018) x180258–; doi:10.1107/S2414314618002584

data_1548973
_publ_section_title
;
 3-(1,2,2-Triiodoethenyl)benzoic acid
;
_journal_coeditor_code           LH4031
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180258
_journal_paper_doi               10.1107/S2414314618002584
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C9 H5 I3 O2'
_chemical_formula_moiety         'C9 H5 I3 O2'
_chemical_formula_sum            'C9 H5 I3 O2'
_chemical_formula_weight         525.83
_chemical_name_common            '3-(1,2,2-triiodovinyl)benzoic acid'
_chemical_name_systematic
;
3-(1,2,2-Triiodoethenyl)benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.379(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7121(9)
_cell_length_b                   18.752(4)
_cell_length_c                   13.856(3)
_cell_measurement_reflns_used    2073
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.62
_cell_volume                     1223.3(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 1997)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9164
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.855
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.1535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1539
_reflns_number_total             3033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4031sup1.cif
_cod_data_source_block           I
_cod_database_code               1548973
_cod_database_fobs_code          1548973
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.649
_shelx_hkl_checksum              39628
_shelx_res_checksum              94534