Halogen-bonded zigzag molecular network based upon 1,2-diiodoperchlorobenzene and the photoproduct <i>rctt</i>-1,3-bis(pyridin-4-yl)-2,4-diphenylcyclobutane
Dunning, Taylor J.; Bosch, Eric; Groeneman, Ryan H.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004200

data_2244072
_publ_section_title
;
 Halogen-bonded zigzag molecular network based upon
 1,2-diiodoperchlorobenzene and the photoproduct
 <i>rctt</i>-1,3-bis(pyridin-4-yl)-2,4-diphenylcyclobutane
;
_journal_coeditor_code           DX2043
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004200
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C26 H22 N2, C6 Cl4 I2'
_chemical_formula_moiety         'C26 H22 N2, C6 Cl4 I2'
_chemical_formula_sum            'C32 H22 Cl4 I2 N2'
_chemical_formula_weight         830.11
_chemical_name_systematic
;
1,2,3,4-Tetrachloro-5,6-diiodobenzene--\
4-[2,4-diphenyl-3-(pyridin-4-yl)cyclobutyl]pyridine (1/1)
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.1540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6519(6)
_cell_length_b                   28.3120(16)
_cell_length_c                   11.1909(6)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.23
_cell_volume                     3055.9(3)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39572
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0557
_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^)+34.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6601
_reflns_number_total             6730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2043sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244072
_shelx_hkl_checksum              35665
_shelx_res_checksum              14088
_cod_database_fobs_code 2244072