Tuning the solid-state emission by co-crystallization through σ- and π-hole directed intermolecular interactions
Bhowal, Rohit; Biswas, Suprakash; Adiyeri Saseendran, Devi Prasad; Koner, Apurba L.; Chopra, Deepak; CrystEngComm 21 (2019) 1940–; doi:10.1039/C8CE02118J

data_7232351
_publ_section_title
;
 Tuning the solid-state emission by co-crystallization through \s- and
 \p-hole directed intermolecular interactions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1940
_journal_paper_doi               10.1039/C8CE02118J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C18 H8 F4 I2 N2'
_chemical_formula_sum            'C18 H8 F4 I2 N2'
_chemical_formula_weight         582.06
_chemical_melting_point          412
_chemical_name_systematic        'Benzo[c]cinnoline + 1,4-Tetrafluorobenzene'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-04 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.894(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4893(2)
_cell_length_b                   15.5665(5)
_cell_length_c                   24.4653(9)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.82
_cell_volume                     1707.52(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.185
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    3.729
_exptl_absorpt_correction_T_max  0.0824
_exptl_absorpt_correction_T_min  0.0082
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0543P)^2^+2.7060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4509
_reflns_number_total             5038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02118j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7232351--7232356.cif.'
_cod_database_code               7232351
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70909