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_1576558
_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         'C34 H22 F10 O3'
_chemical_formula_sum            'C34 H22 F10 O3'
_chemical_formula_weight         668.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                87.237(2)
_cell_angle_beta                 85.078(2)
_cell_angle_gamma                79.927(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2066(3)
_cell_length_b                   11.0223(3)
_cell_length_c                   12.7763(4)
_cell_measurement_reflns_used    12418
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2640
_cell_measurement_theta_min      3.4680
_cell_volume                     1409.15(7)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.909
_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    -82.00  40.00   0.50    0.09    --    0.00 -70.00 179.00  244
  2  \w    -94.00  28.00   0.50    0.35    --  -54.00  70.00 -48.00  244
  3  \w   -136.00 -14.00   0.50    0.35    --  -54.00 -70.00 179.00  244
  4  \w   -136.00 -14.00   0.50    0.35    --  -54.00 -70.00 179.00  244
  5  \w     15.00 137.00   0.50    0.35    --   55.15  70.00 -48.00  244
  6  \w     70.00 178.00   0.50    0.70    --  110.30  70.00 -48.00  216
  7  \w     28.00 150.00   0.50    0.70    --  110.30 -70.00 179.00  244
  8  \w     28.00 150.00   0.50    0.70    --  110.30 -70.00 179.00  244
  9  \w    -35.00  80.00   0.50    0.09    --    0.00  57.00 150.00  230
 10  \w    -40.00  82.00   0.50    0.09    --    0.00  70.00 -48.00  244
 11  \w    -82.00  40.00   0.50    0.09    --    0.00 -70.00 179.00  244
 12  \w    -40.00  82.00   0.50    0.09    --    0.00  70.00 -48.00  244
 13  \w    -35.00  80.00   0.50    0.09    --    0.00  57.00 150.00  230
 14  \w   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -90.00  230
 15  \w    -86.00 -13.00   0.50    0.35    --  -54.00 125.00   0.00  146
 16  \w   -142.00 -86.00   0.50    0.35    --  -54.00 -99.00-150.00  112
 17  \w   -136.00 -73.00   0.50    0.35    --  -54.00-125.00  90.00  126
 18  \w   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -90.00  230
 19  \w   -142.00 -86.00   0.50    0.35    --  -54.00 -99.00 -30.00  112
 20  \w    -86.00 -13.00   0.50    0.35    --  -54.00 125.00  30.00  146
 21  \w   -136.00 -73.00   0.50    0.35    --  -54.00-125.00-180.00  126
 22  \w    -86.00 -57.00   0.50    0.35    --  -54.00 125.00  30.00   58
 23  \w      4.00 105.00   0.50    0.35    --   55.15 -99.00-180.00  202
 24  \w      5.00  41.00   0.50    0.35    --   55.15  92.00 128.38   72
 25  \w     20.00  87.00   0.50    0.35    --   55.15  57.00  60.00  134
 26  \w      4.00  29.00   0.50    0.35    --   55.15  95.00 118.41   50
 27  \w      5.00  35.00   0.50    0.35    --   55.15  92.00  54.29   60
 28  \w    104.00 135.00   0.50    0.35    --   55.15  57.00  60.00   62
 29  \w     12.00  44.00   0.50    0.35    --   55.15  77.00  30.00   64
 30  \w     20.00  75.00   0.50    0.35    --   55.15  57.00-180.00  110
 31  \w     22.00 135.00   0.50    0.35    --   55.15  57.00-150.00  226
 32  \w     75.00 139.00   0.50    0.35    --   55.15  77.00  30.00  128
 33  \w      6.00  37.00   0.50    0.35    --   55.15  92.00-123.65   62
 34  \w     81.00 112.00   0.50    0.35    --   55.15  77.00  90.00   62
 35  \w      5.00  38.00   0.50    0.35    --   55.15  92.00 -68.91   66
 36  \w    -26.00  18.00   0.50    0.35    --   55.15 -70.00 179.00   88
 37  \w     12.00  76.00   0.50    0.35    --   55.15  77.00  90.00  128
 38  \w    107.00 133.00   0.50    0.70    --  110.30  77.00  30.00   52
 39  \w     67.00  94.00   0.50    0.70    --  110.30  77.00  30.00   54
 40  \w     26.00 107.00   0.50    0.70    --  110.30-111.00  30.00  162
 41  \w    148.00 173.00   0.50    0.70    --  110.30  77.00-150.00   50
 42  \w    108.00 141.00   0.50    0.70    --  110.30  77.00-150.00   66
 43  \w     20.00 106.00   0.50    0.70    --  110.30 -91.00 150.00  172
 44  \w     67.00 100.00   0.50    0.70    --  110.30  77.00-150.00   66
 45  \w    108.00 175.00   0.50    0.70    --  110.30  77.00 150.00  134
 46  \w     67.00  95.00   0.50    0.70    --  110.30  77.00 150.00   56
 47  \w     98.00 140.00   0.50    0.70    --  110.30  77.00 120.00   84
 48  \w     67.00  93.00   0.50    0.70    --  110.30  77.00 120.00   52
 49  \w    105.00 133.00   0.50    0.70    --  110.30  77.00 -90.00   56
 50  \w     67.00 100.00   0.50    0.70    --  110.30  77.00 -90.00   66
 51  \w     33.00  97.00   0.50    0.70    --  110.30 -91.00  30.00  128
 52  \w     81.00 107.00   0.50    0.70    --  110.30-111.00 -60.00   52
 53  \w    153.00 178.00   0.50    0.70    --  110.30  77.00-180.00   50
 54  \w     26.00  60.00   0.50    0.70    --  110.30-111.00 -60.00   68
 55  \w    116.00 142.00   0.50    0.70    --  110.30  77.00  60.00   52
 56  \w     74.00 170.00   0.50    0.70    --  110.30  63.00 -60.00  192
 57  \w    103.00 175.00   0.50    0.70    --  110.30  77.00   0.00  144
 58  \w     67.00  93.00   0.50    0.70    --  110.30  77.00  60.00   52
 59  \w    106.00 141.00   0.50    0.70    --  110.30  77.00-180.00   70
 60  \w     66.00 136.00   0.50    0.70    --  110.30 178.00-180.00  140
 61  \w     74.00 177.00   0.50    0.70    --  110.30  63.00-150.00  206
 62  \w     67.00  96.00   0.50    0.70    --  110.30  77.00   0.00   58
 63  \w     67.00 127.00   0.50    0.70    --  110.30  77.00-120.00  120
 64  \w     67.00 110.00   0.50    0.70    --  110.30  77.00 -30.00   86
 65  \w    128.00 154.00   0.50    0.70    --  110.30  77.00  90.00   52
 66  \w    111.00 137.00   0.50    0.70    --  110.30  63.00-120.00   52
 67  \w     74.00 115.00   0.50    0.70    --  110.30  63.00-180.00   82
 68  \w    133.00 176.00   0.50    0.70    --  110.30  63.00-180.00   86
 69  \w     74.00 153.00   0.50    0.70    --  110.30  63.00 -90.00  158
 70  \w     74.00 149.00   0.50    0.70    --  110.30  63.00  60.00  150
 71  \w     67.00 101.00   0.50    0.70    --  110.30  77.00  90.00   68
 72  \w     68.00  94.00   0.50    0.70    --  110.30  77.00-180.00   52
 73  \w     75.00 137.00   0.50    0.70    --  110.30  63.00 150.00  124
 74  \w    127.00 172.00   0.50    0.70    --  110.30  63.00 120.00   90
 75  \w     74.00 111.00   0.50    0.70    --  110.30  63.00 120.00   74
 76  \w     68.00  94.00   0.50    0.70    --  110.30-111.00 -30.00   52
 77  \w     31.00  61.00   0.50    0.70    --  110.30-111.00 -30.00   60
 78  \w     74.00 106.00   0.50    0.70    --  110.30  63.00-120.00   64
 79  \w    146.00 174.00   0.50    0.70    --  110.30  63.00   0.00   56
 80  \w     74.00 113.00   0.50    0.70    --  110.30  63.00  30.00   78
 81  \w    128.00 154.00   0.50    0.70    --  110.30  63.00  30.00   52
 82  \w     74.00 140.00   0.50    0.70    --  110.30  63.00   0.00  132
 83  \w     30.00 108.00   0.50    0.70    --  110.30-111.00 150.00  156
 84  \w     75.00 178.00   0.50    0.70    --  110.30  63.00  90.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042673000
_diffrn_orient_matrix_UB_12      -0.1307743000
_diffrn_orient_matrix_UB_13      -0.0391274000
_diffrn_orient_matrix_UB_21      -0.0911667000
_diffrn_orient_matrix_UB_22      0.0536914000
_diffrn_orient_matrix_UB_23      -0.0870119000
_diffrn_orient_matrix_UB_31      0.1237662000
_diffrn_orient_matrix_UB_32      0.0137754000
_diffrn_orient_matrix_UB_33      -0.0745798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23998
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.596
_diffrn_reflns_theta_min         4.413
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_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    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0537P)^2^+0.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             5079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sm01265a2.cif
_cod_data_source_block           proces2_7718
_cod_depositor_comments
'Adding full bibliography for 1576557--1576560.cif.'
_cod_database_code               1576558
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H18 of C18, H26 of C26, H5 of C5, H1 of C1, H31 of C31,
  H14 of C14, H8 of C8, H12 of C12, H29 of C29, H22 of C22
 At 1.5 times of:
  All C(H,H,H) groups, H17 of C17, H15 of C15
2. Others
 Fixed Sof: F9(0.77) H17(0.77) H15(0.23) F8(0.23)
 Fixed X: H17(0.910707) H15(0.693192)
 Fixed Y: H17(0.469314) H15(0.273005)
 Fixed Z: H17(0.619079) H15(0.817206)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C8(H8), C12(H12), C5(H5), C14(H14), C26(H26), C18(H18), C1(H1)
3.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'