Halogen-bonded co-crystals with AIE-active α-cyanostilbenes
Dahiwadkar, Rahul; Dubey, Gurudutt; Shaik, Althaf; Jana, Palash; Thiruvenkatam, Vijay; Kanvah, Sriram; New Journal of Chemistry 47 (2023) 11685–11696; doi:10.1039/D3NJ00333G

data_7062497
_publ_section_title
;
 Halogen-bonded co-crystals with AIE-active \a-cyanostilbenes
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11685
_journal_page_last               11696
_journal_paper_doi               10.1039/D3NJ00333G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H15 I N2,C16 H15 N3,C2 H4 Cl2'
_chemical_formula_sum            'C35 H34 Cl2 I N5'
_chemical_formula_weight         722.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-16 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.353(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.820(3)
_cell_length_b                   6.1320(14)
_cell_length_c                   22.010(5)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.92
_cell_volume                     1545.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16255
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    1.242
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       rods
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         11.663
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.731
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2175
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7607
_reflns_number_total             7699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00333g2.cif
_cod_data_source_block           SKG_PALJ_N_I_2020_0m_b
_cod_depositor_comments
'Adding full bibliography for 7062496--7062498.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7062497
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              31624
_shelx_hkl_checksum              12363