Flow electrochemistry: a safe tool for fluorine chemistry
Winterson, Bethan; Rennigholtz, Tim; Wirth, Thomas; Chemical Science  (2021) –; doi:10.1039/D1SC02123K

data_1563314
_publ_section_title
;
 Flow electrochemistry: a safe tool for fluorine chemistry
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02123K
_journal_year                    2021
_chemical_formula_sum            'C14 H12 F2'
_chemical_formula_weight         218.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.001(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4950(7)
_cell_length_b                   5.4887(4)
_cell_length_c                   24.023(2)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      76.7500
_cell_measurement_theta_min      5.6550
_cell_volume                     1109.21(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4429
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.630
_diffrn_reflns_theta_min         3.716
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_full    0.457
_reflns_Friedel_fraction_max     0.432
_reflns_number_gt                1366
_reflns_number_total             1668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02123k2.cif
_cod_data_source_block           tw2005g
_cod_original_cell_volume        1109.20(17)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               1563314
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              19781
_shelx_hkl_checksum              70387