Static discrete disorder in the crystal structure of Iododiflunisal: On the Importance of Hydrogen Bond, Halogen Bond and π-Stacking Interactions
Barbas, Rafael; Font-Bardia, Merce; Ballesteros, Alfredo; Arsequell, Gemma; Prohens, Rafel; Frontera, Antonio; CrystEngComm  (2022) –; doi:10.1039/D2CE00202G

data_7244669
_publ_section_title
;
 Static discrete disorder in the crystal structure of Iododiflunisal: On
 the Importance of Hydrogen Bond, Halogen Bond and \p-Stacking
 Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00202G
_journal_year                    2022
_chemical_formula_moiety         'C13 H7 F2 I O3'
_chemical_formula_sum            'C13 H7 F2 I O3'
_chemical_formula_weight         376.09
_chemical_name_common            IDIF
_chemical_name_systematic        Iododiflunisal
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.412(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9777(10)
_cell_length_b                   4.0424(2)
_cell_length_c                   18.0441(11)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.26
_cell_volume                     1236.18(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26273
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.404
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0459P)^2^+1.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3354
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00202g2.cif
_cod_data_source_block           mo_023WB108_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244669
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99868