Infinite and discrete halogen bonded assemblies based upon 1,2-bis(iodoethynyl)benzene
Bosch, Eric; Kruse, Samantha J.; Groeneman, Ryan H.; CrystEngComm 21 (2019) 990–; doi:10.1039/C8CE01984C

data_7232125
_publ_section_title
;
 Infinite and discrete halogen bonded assemblies based upon
 1,2-bis(iodoethynyl)benzene
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              990
_journal_paper_doi               10.1039/C8CE01984C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C10 H4 I2, 2(C6 H4 N)'
_chemical_formula_sum            'C22 H12 I2 N2'
_chemical_formula_weight         558.14
_chemical_name_common
'Cocrystal between 1,2-bis(iodoethynyl)benzene and trans-1,2-bis(4-pyridyl)ethyne'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-16 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.126(8)
_cell_angle_beta                 96.466(8)
_cell_angle_gamma                106.153(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5641(12)
_cell_length_b                   8.3619(12)
_cell_length_c                   17.500(3)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.55
_cell_volume                     1050.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.086
_diffrn_reflns_theta_min         1.178
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.6480
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0465P)^2^+0.3069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4590
_reflns_number_total             6714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01984c1.cif
_cod_data_source_block           r13918_a
_cod_depositor_comments
'Adding full bibliography for 7232124--7232126.cif.'
_cod_database_code               7232125
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.647
_shelx_res_checksum              55956