Crystal structure and photoreactivity of a halogen-bonded cocrystal based upon 1,2-diiodoperchlorobenzene and 1,2-bis(pyridin-4-yl)ethylene
Bosch, Eric; Battle, Jessica D.; Groeneman, Ryan H.; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006233

data_2022112
_publ_section_title
;
 Crystal structure and photoreactivity of a halogen-bonded cocrystal based
 upon 1,2-diiodoperchlorobenzene and 1,2-bis(pyridin-4-yl)ethylene
;
_journal_coeditor_code           OV3139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006233
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 Cl4 I2, 0.5C12 H10 N2'
_chemical_formula_moiety         'C6 Cl4 I2, 0.5(C12 H10 N2)'
_chemical_formula_sum            'C12 H5 Cl4 I2 N'
_chemical_formula_weight         558.77
_chemical_name_common
(<i>E</i>)-1,2-Bis(pyridin-4-yl)ethene--1,2-diiodoperchlorobenzene
_chemical_name_systematic
;
1,2-Diiodo-3,4,5,6-chlorobenzene--<i>trans</i>-1,2-bis(pyridin-4-yl)thylene
(2/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                78.864(12)
_cell_angle_beta                 83.719(12)
_cell_angle_gamma                87.935(12)
_cell_formula_units_Z            2
_cell_length_a                   4.1177(13)
_cell_length_b                   13.502(4)
_cell_length_c                   14.151(4)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_cell_volume                     767.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016) and X-SEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.779
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_description       rod
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                2928
_reflns_number_total             3508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3139sup1.cif
_cod_data_source_block           I
_cod_database_code               2022112
_cod_database_fobs_code          2022112
_shelx_hkl_checksum              52856
_shelx_res_checksum              11328