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_7232124
_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         '0.5(C10 H4 I2), C13 H11 N'
_chemical_formula_sum            'C18 H13 I N'
_chemical_formula_weight         370.19
_chemical_name_common
'Cocrystal between 1,2-bis(iodoethynyl)benzene and 4-stilbazole'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                90
_cell_angle_beta                 108.513(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.008(2)
_cell_length_b                   10.0083(10)
_cell_length_c                   19.248(2)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.23
_cell_volume                     3106.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.8788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3574
_reflns_number_total             4775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01984c1.cif
_cod_data_source_block           r11018_a
_cod_depositor_comments
'Adding full bibliography for 7232124--7232126.cif.'
_cod_original_cell_volume        3106.9(7)
_cod_database_code               7232124
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              99760