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_7232352
_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         'C31 H20 F4 I2 N2'
_chemical_formula_sum            'C31 H20 F4 I2 N2'
_chemical_formula_weight         750.29
_chemical_name_common
'9,9-Bis(4-aminophenyl)fluorene + 1,4-Diiodotetrafluorobenzene'
_chemical_name_systematic
'9,9-Bis(4-aminophenyl)fluorene + 1,4-Diiodotetrafluorobenzene'
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                70.484(2)
_cell_angle_beta                 63.812(2)
_cell_angle_gamma                73.849(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5700(4)
_cell_length_b                   11.6762(4)
_cell_length_c                   11.7522(4)
_cell_measurement_reflns_used    8943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.93
_cell_volume                     1326.69(8)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27519
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.259
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6406
_reflns_number_total             7799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02118j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232351--7232356.cif.'
_cod_database_code               7232352
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              69701