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_7242348
_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_iupac          'C30 H20 F2 O2'
_chemical_formula_moiety         'C30 H20 F2 O2'
_chemical_formula_sum            'C30 H20 F2 O2'
_chemical_formula_weight         450.46
_chemical_name_systematic
;
4,4''-Diphenoxy-2',5'-difluoro-1,1':4',1''-terphenyl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.463(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5116(9)
_cell_length_b                   5.8650(4)
_cell_length_c                   14.3546(10)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      3.066
_cell_volume                     1118.62(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
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;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.90
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        26.000
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
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_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.42
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                1556
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           A22TWIN5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242348
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59696
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;