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_7232356
_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         'C32 H18 F4 I2'
_chemical_formula_sum            'C32 H18 F4 I2'
_chemical_formula_weight         732.26
_chemical_name_common
'Biphenyl Fluorene + 1,4-Diiodotetrafluorobenzene'
_chemical_name_systematic
'Biphenyl 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   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.844(2)
_cell_angle_beta                 74.129(2)
_cell_angle_gamma                73.241(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3655(4)
_cell_length_b                   11.0244(4)
_cell_length_c                   13.4310(5)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.40
_cell_volume                     1272.85(9)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       Block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.102
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0309P)^2^+2.8469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6117
_reflns_number_total             6526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02118j2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7232351--7232356.cif.'
_cod_database_code               7232356
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              93925