Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response
Adeel, Muhammad; Khalid, Muhammad; Ullah, Malik Aman; Muhammad, Shabbir; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Khan, Ilham; Asghar, Muhammad; Mughal, Khawar Shahzad; RSC Advances 11 (2021) 7766–7778; doi:10.1039/D0RA08528F

data_7242347
_publ_section_title
;
 Exploration of CH&#x22EF;F &amp; CF&#x22EF;H mediated supramolecular
 arrangements into fluorinated terphenyls and theoretical prediction of
 their third-order nonlinear optical response
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7766
_journal_page_last               7778
_journal_paper_doi               10.1039/D0RA08528F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C18 H10 F4'
_chemical_formula_weight         302.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.324(10)
_cell_angle_beta                 95.514(9)
_cell_angle_gamma                95.661(9)
_cell_formula_units_Z            1
_cell_length_a                   3.8023(6)
_cell_length_b                   6.1680(10)
_cell_length_c                   14.583(2)
_cell_measurement_temperature    296(2)
_cell_volume                     334.63(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1300
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9586
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                793
_reflns_number_total             1300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra08528f2.cif
_cod_data_source_block           shelxl
_cod_database_code               7242347