Helical <i>vs.</i> non-helical nematic and lamellar proper ferroelectric liquid crystal phases.
Pociecha, D.; Thornborrow, Z.; Karcz, J.; Bakiera, M.; Herman, J.; Makal, A.; Szydłowska, J; Górecka, E; Soft matter 22 (2026) 1973–1978; doi:10.1039/d5sm01265a

data_1576560
_publ_section_title
;
 Helical <i>vs.</i> non-helical nematic and lamellar proper ferroelectric
 liquid crystal phases.
;
_journal_issue                   9
_journal_name_full               'Soft matter'
_journal_page_first              1973
_journal_page_last               1978
_journal_paper_doi               10.1039/d5sm01265a
_journal_volume                  22
_journal_year                    2026
_chemical_formula_moiety         'C33 H20 F10 O3'
_chemical_formula_sum            'C33 H20 F10 O3'
_chemical_formula_weight         654.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.416(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0779(2)
_cell_length_b                   15.6905(3)
_cell_length_c                   17.9427(3)
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.3280
_cell_measurement_theta_min      2.5410
_cell_volume                     2747.90(9)
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00 -23.00   0.50    2.00    --    0.00 -77.00 129.00  122
  2  \w     -3.00  23.00   0.50    2.00    --    0.00  77.00-104.00   52
  3  \w    -40.00 -15.00   0.50    2.00    --    0.00  77.00-104.00   50
  4  \w    -13.00  20.00   0.50    8.00    --   56.40 -77.00 129.00   66
  5  \w     68.00  94.00   0.50    8.00    --   56.40  77.00-104.00   52
  6  \w     23.00  77.00   0.50    8.00    --   56.40 -77.00 129.00  108
  7  \w     72.00 176.00   0.50   10.00    --  112.80  77.00-104.00  208
  8  \w     57.00 124.00   0.50   10.00    --  112.80 -77.00 129.00  134
  9  \w      4.00  33.00   0.50    2.00    --    0.00 -99.00 -90.00   58
 10  \w    -84.00 -56.00   0.50    2.00    --    0.00-178.00-150.00   56
 11  \w    -75.00 -43.00   0.50    2.00    --    0.00-178.00  30.00   64
 12  \w    -73.00 -48.00   0.50    2.00    --    0.00-178.00-120.00   50
 13  \w   -137.00 -86.00   0.50    8.00    --  -54.00 -99.00 -30.00  102
 14  \w   -142.00 -91.00   0.50    8.00    --  -54.00 -99.00-150.00  102
 15  \w   -134.00 -20.00   0.50    8.00    --  -54.00 -57.00  30.00  228
 16  \w   -134.00 -21.00   0.50    8.00    --  -54.00 -57.00  60.00  226
 17  \w   -142.00-114.00   0.50    8.00    --  -54.00 -99.00  60.00   56
 18  \w   -140.00 -87.00   0.50    8.00    --  -54.00 -99.00  30.00  106
 19  \w    -35.00 -10.00   0.50    8.00    --  -54.00  77.00-104.00   50
 20  \w   -142.00 -86.00   0.50    8.00    --  -54.00 -99.00 150.00  112
 21  \w   -100.00 -75.00   0.50    8.00    --  -54.00 -77.00 129.00   50
 22  \w    -81.00 -15.00   0.50    8.00    --  -54.00 125.00-150.00  132
 23  \w   -137.00 -87.00   0.50    8.00    --  -54.00 -99.00 -90.00  100
 24  \w     45.00 105.00   0.50    8.00    --   56.40-125.00  60.00  120
 25  \w     34.00  98.00   0.50    8.00    --   56.40-125.00 150.00  128
 26  \w     54.00  79.00   0.50    8.00    --   56.40 -99.00-180.00   50
 27  \w     23.00  90.00   0.50   10.00    --  112.80 -94.00-150.00  134
 28  \w    118.00 144.00   0.50   10.00    --  112.80  61.00-120.00   52
 29  \w     29.00  89.00   0.50   10.00    --  112.80-111.00 -30.00  120
 30  \w     29.00  85.00   0.50   10.00    --  112.80-111.00 -90.00  112
 31  \w    105.00 141.00   0.50   10.00    --  112.80 -61.00  30.00   72
 32  \w    103.00 177.00   0.50   10.00    --  112.80 111.00 120.00  148
 33  \w     64.00  90.00   0.50   10.00    --  112.80 178.00 150.00   52
 34  \w     51.00 101.00   0.50   10.00    --  112.80 -61.00  30.00  100
 35  \w     69.00 157.00   0.50   10.00    --  112.80  45.00  30.00  176
 36  \w     79.00 105.00   0.50   10.00    --  112.80  61.00 -30.00   52
 37  \w    134.00 178.00   0.50   10.00    --  112.80  61.00 -30.00   88
 38  \w    116.00 170.00   0.50   10.00    --  112.80  61.00 -60.00  108
 39  \w    105.00 131.00   0.50   10.00    --  112.80 111.00 -60.00   52
 40  \w     81.00 106.00   0.50   10.00    --  112.80  61.00 -60.00   50
 41  \w     79.00 178.00   0.50   10.00    --  112.80  61.00-180.00  198
 42  \w     69.00 124.00   0.50   10.00    --  112.80  45.00-120.00  110
 43  \w     24.00 106.00   0.50   10.00    --  112.80 -94.00 120.00  164
 44  \w     30.00 103.00   0.50   10.00    --  112.80-111.00  60.00  146
 45  \w    134.00 168.00   0.50   10.00    --  112.80  45.00-120.00   68
 46  \w     71.00 151.00   0.50   10.00    --  112.80 -45.00-180.00  160
 47  \w     29.00  58.00   0.50   10.00    --  112.80 -45.00-180.00   58
 48  \w     72.00 166.00   0.50   10.00    --  112.80  77.00 -60.00  188
 49  \w     90.00 174.00   0.50   10.00    --  112.80  45.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.920
_diffrn_reflns_theta_min         2.543
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0686P)^2^+0.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                8918
_reflns_number_total             10908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sm01265a2.cif
_cod_data_source_block           proces1_abs
_cod_depositor_comments
'Adding full bibliography for 1576557--1576560.cif.'
_cod_database_code               1576560
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C33 H20 F10 O3'
_chemical_oxdiff_usercomment     '100  K'
_cell_oxdiff_angle_alpha         89.998(2)
_cell_oxdiff_angle_beta          104.3888(19)
_cell_oxdiff_angle_gamma         89.9985(19)
_cell_oxdiff_length_a            10.0765(2)
_cell_oxdiff_length_b            15.6932(4)
_cell_oxdiff_length_c            17.9399(4)
_cell_oxdiff_measurement_reflns_used 7073
_cell_oxdiff_volume              2747.88(11)
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.70(14)
 0.30(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C62(H62), C31(H31), C29(H29), C64(H64)
3.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C61(H61A,H61B), C28(H28A,H28B), C30(H30A,H30B), C63(H63A,
 H63B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C59(H59), C47(H47), C45(H45), C17(H17), C38(H38), C41(H41), C55(H55),
 C50(H50), C51(H51), C22(H22), C12(H12), C26(H26), C1(H1), C8(H8), C34(H34),
 C14(H14), C5(H5), C18(H18)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.832