The three-component cocrystal 1,3,5-trifluoro-2,4,6-triiodobenzene–pyridineN-oxide–water (1/2/1) built up by halogen bonds, hydrogen bonds and π–π interactions
Raffo, Pablo A.; Cukiernik, Fabio D.; Baggio, Ricardo F.; Acta Crystallographica Section C Structural Chemistry 71 (2015) –; doi:10.1107/S205322961402796X

data_2019785
_publ_section_title
;
 The three-component cocrystal
 1,3,5-trifluoro-2,4,6-triiodobenzene--pyridineN-oxide--water (1/2/1)
 built up by halogen bonds, hydrogen bonds and \p--\p interactions
;
_journal_coeditor_code           SK3575
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322961402796X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 F3 I3, 2C5 H5 N O, H2 O'
_chemical_formula_moiety         'C6 F3 I3, 2(C5 H5 N O), H2 O'
_chemical_formula_sum            'C16 H12 F3 I3 N2 O3'
_chemical_formula_weight         717.98
_chemical_name_systematic
;
1,3,5-Triiodo-2,4,6-trifluorobenzene--pyridine <i>N</i>-oxide--water (1/2/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90.0
_cell_angle_beta                 94.727(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.2226(12)
_cell_length_b                   19.0094(18)
_cell_length_c                   7.5203(5)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6000
_cell_measurement_theta_min      4.2960
_cell_volume                     2026.3(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6727
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.883
_diffrn_reflns_theta_min         3.586
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1830
_reflns_number_total             2358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3575sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019785
_cod_database_fobs_code          2019785
_shelx_hkl_checksum              38846
_shelx_res_checksum              70136
_shelxl_version_number           2014/6