Effects of fluorine bonding and nonbonding interactions on 19F chemical shifts
Lu, Yang; Sun, Mingming; Xi, Ning; RSC Advances 12 (2022) 32082–32096; doi:10.1039/D2RA06660B

data_7245805
_publ_section_title
;
 Effects of fluorine bonding and nonbonding interactions on 19F chemical
 shifts
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32082
_journal_page_last               32096
_journal_paper_doi               10.1039/D2RA06660B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C14 H16 F2 N2 O3'
_chemical_formula_weight         298.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   '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
;
2019-05-10 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.521(5)
_cell_angle_beta                 98.070(5)
_cell_angle_gamma                95.404(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2790(5)
_cell_length_b                   8.8080(5)
_cell_length_c                   10.5654(6)
_cell_measurement_reflns_used    8334
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.62
_cell_measurement_theta_min      4.53
_cell_volume                     705.82(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21113
_diffrn_reflns_theta_full        65.34
_diffrn_reflns_theta_max         65.34
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.8253
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0950P)^2^+0.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                1917
_reflns_number_total             2320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra06660b2.cif
_cod_data_source_block           1165-2
_cod_original_cell_volume        705.82(7)
_cod_database_code               7245805