Synthesis and crystal structures of five fluorinated diphenidine derivatives.
Mewis, Ryan E.; Hulme, Matthew C.; Marron, Jack; Langley, Stuart K.; Sutcliffe, Oliver B.; Benjamin, Sophie L.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 229–234; doi:10.1107/S2056989025001288

data_2023408
_publ_section_title
;
 Synthesis and crystal structures of five fluorinated diphenidine
 derivatives.
;
_journal_coeditor_code           EE2011
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              229
_journal_page_last               234
_journal_paper_doi               10.1107/S2056989025001288
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '2C16 H18 F2 N +, 2Cl -, C H2 Cl2'
_chemical_formula_moiety         '2(C16 H18 F2 N +), 2(Cl -), C H2 Cl2'
_chemical_formula_sum            'C33 H38 Cl4 F4 N2'
_chemical_formula_weight         680.45
_chemical_name_systematic
;
[1-(2,6-Difluorophenyl)-2-phenylethyl](ethyl)azanium chloride
dichloromethane hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.130(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9963(14)
_cell_length_b                   7.8729(5)
_cell_length_c                   19.0330(10)
_cell_measurement_reflns_used    8967
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.99
_cell_volume                     3443.5(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
;
X-SEED (Barbour, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i>  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12738
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0343P)^2^+2.8401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                2813
_reflns_number_total             3034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ee2011.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2023405--2023409.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2023408
_shelx_hkl_checksum              49054
_shelx_res_checksum              73593