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_7062498
_publ_section_title
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 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         'C15 H9 I2 N'
_chemical_formula_sum            'C15 H9 I2 N'
_chemical_formula_weight         457.03
_chemical_name_systematic        'Diiodo cyanostilbene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.328(2)
_cell_length_b                   26.825(3)
_cell_length_c                   8.2403(7)
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.41
_cell_volume                     5809.0(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_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_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            149562
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.726
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.313
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7354.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       'clear dark colourless'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.076
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         149562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0869
_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^)+(0.0487P)^2^+47.6883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                78996
_reflns_number_total             149562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00333g2.cif
_cod_data_source_block           diiodo_0m
_cod_depositor_comments
'Adding full bibliography for 7062496--7062498.cif.'
_cod_original_cell_volume        5808.9(9)
_cod_database_code               7062498
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.164
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.904(2)
 0.096(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: C53(0.65) C52(0.65) H52(0.65) C61(0.35) C62(0.35) H62(0.35)
4.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C47(H47), C20(H20), C41(H41), C36(H36), C21(H21), C57(H57),
 C14(H14), C44(H44), C35(H35), C6(H6), C56(H56), C45(H45), C39(H39), C24(H24),
 C18(H18), C17(H17), C2(H2), C33(H33), C5(H5), C29(H29), C15(H15), C59(H59),
 C32(H32), C27(H27), C60(H60), C48(H48), C50(H50), C30(H30), C12(H12), C51(H51),
  C26(H26), C11(H11), C7(H7), C3(H3), C52(H52), C62(H62)
;
_shelx_res_checksum              684
_shelx_hkl_checksum              8319
_olex2_submission_special_instructions 'No special instructions were received'