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_1576559
_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         'C32 H18 F10 O3'
_chemical_formula_sum            'C32 H18 F10 O3'
_chemical_formula_weight         640.46
_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                81.899(3)
_cell_angle_beta                 86.722(3)
_cell_angle_gamma                74.851(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7365(4)
_cell_length_b                   10.0238(3)
_cell_length_c                   14.1978(4)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    125.00(10)
_cell_measurement_theta_max      77.5520
_cell_measurement_theta_min      3.1410
_cell_volume                     1323.86(8)
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_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      125.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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    -63.00  -9.00   0.50    0.80    --  -19.49  78.00  65.00  108
  2  \w    -15.00  10.00   0.50    0.80    --   19.49  78.00  65.00   50
  3  \w    -21.00  26.00   0.50    0.80    --   19.49 -78.00 -59.00   94
  4  \w     30.00 112.00   0.50    3.00    --   70.62 -78.00 -59.00  164
  5  \w     48.00 102.00   0.50    6.40    --  121.75 -78.00 -59.00  108
  6  \w    123.00 159.00   0.50    6.40    --  121.75  78.00  65.00   72
  7  \w    118.00 159.00   0.50    6.40    --  121.75 -78.00 -59.00   82
  8  \w    -15.00  60.00   0.50    0.80    --  -19.49  57.00 150.00  150
  9  \w   -103.00 -23.00   0.50    0.80    --  -19.49 -77.00  60.00  160
 10  \w     -7.00  43.00   0.50    0.80    --  -19.49  78.00  65.00  100
 11  \w    -50.00 -18.00   0.50    0.80    --  -19.49  57.00 150.00   64
 12  \w    -22.00  15.00   0.50    0.80    --  -19.49 -77.00  60.00   74
 13  \w     67.00 101.00   0.50    0.80    --   19.49 178.00   0.00   68
 14  \w    -15.00  20.00   0.50    0.80    --   26.00 100.00 164.39   70
 15  \w    -12.00  14.00   0.50    0.80    --   42.00 100.00-119.36   52
 16  \w     -8.00  17.00   0.50    3.00    --   46.00 100.00 -91.03   50
 17  \w     -1.00  27.00   0.50    3.00    --   50.00  98.00-177.59   56
 18  \w      2.00  27.00   0.50    3.00    --   54.00  97.00  -7.97   50
 19  \w      8.00  33.00   0.50    3.00    --   58.00  93.00  34.28   50
 20  \w     12.00  37.00   0.50    3.00    --   62.00  92.00 -76.83   50
 21  \w     13.00  38.00   0.50    3.00    --   62.00  90.00  98.08   50
 22  \w     16.00  43.00   0.50    3.00    --   62.00  90.00-132.99   54
 23  \w     14.00  39.00   0.50    3.00    --   62.00  89.00  -6.23   50
 24  \w     18.00  43.00   0.50    3.00    --   66.00  90.00  50.49   50
 25  \w     17.00  42.00   0.50    3.00    --   66.00  90.00 170.60   50
 26  \w    109.00 151.00   0.50    3.00    --   70.62 125.00 150.00   84
 27  \w     38.00 101.00   0.50    3.00    --   70.62-125.00 -30.00  126
 28  \w     28.00 153.00   0.50    3.00    --   70.62  77.00 -30.00  250
 29  \w    115.00 154.00   0.50    3.00    --   70.62 125.00 -90.00   78
 30  \w     38.00  67.00   0.50    3.00    --   70.62  77.00 -90.00   58
 31  \w    103.00 151.00   0.50    3.00    --   70.62  77.00  90.00   96
 32  \w     72.00 134.00   0.50    3.00    --   70.62  77.00  30.00  124
 33  \w     72.00 155.00   0.50    3.00    --   70.62  77.00   0.00  166
 34  \w     42.00 111.00   0.50    3.00    --   70.62-125.00 -90.00  138
 35  \w     36.00  72.00   0.50    3.00    --   70.62  61.00-120.00   72
 36  \w     78.00 150.00   0.50    3.00    --   70.62  77.00-150.00  144
 37  \w     36.00  61.00   0.50    3.00    --   70.62  77.00   0.00   50
 38  \w     30.00  56.00   0.50    3.00    --   70.62  77.00-150.00   52
 39  \w     81.00 156.00   0.50    3.00    --   70.62  77.00 -90.00  150
 40  \w     30.00  68.00   0.50    3.00    --   70.62  77.00  30.00   76
 41  \w     29.00  98.00   0.50    3.00    --   70.62  77.00  90.00  138
 42  \w     30.00 150.00   0.50    3.00    --   70.62  77.00 150.00  240
 43  \w     82.00 149.00   0.50    3.00    --   70.62  61.00-120.00  134
 44  \w     30.00 104.00   0.50    3.00    --   70.62  77.00 120.00  148
 45  \w    110.00 153.00   0.50    3.00    --   70.62  77.00 120.00   86
 46  \w     96.00 150.00   0.50    3.00    --   70.62 125.00-120.00  108
 47  \w    102.00 148.00   0.50    3.00    --   70.62  78.00  65.00   92
 48  \w    105.00 132.00   0.50    3.00    --   74.00  76.00-112.57   54
 49  \w     31.00 102.00   0.50    3.00    --   74.00  76.00-112.57  142
 50  \w     79.00 140.00   0.50    6.40    --  121.75  77.00  90.00  122
 51  \w     79.00 177.00   0.50    6.40    --  121.75  77.00-120.00  196
 52  \w     85.00 163.00   0.50    6.40    --  121.75  63.00  90.00  156
 53  \w     79.00 104.00   0.50    6.40    --  121.75  77.00 -90.00   50
 54  \w     61.00 105.00   0.50    6.40    --  121.75 -91.00   0.00   88
 55  \w    147.00 178.00   0.50    6.40    --  121.75  77.00  30.00   62
 56  \w     41.00  67.00   0.50    6.40    --  121.75-111.00-150.00   52
 57  \w     85.00 118.00   0.50    6.40    --  121.75  63.00 150.00   66
 58  \w     85.00 143.00   0.50    6.40    --  121.75  63.00  60.00  116
 59  \w     80.00 150.00   0.50    6.40    --  121.75  77.00  60.00  140
 60  \w     79.00 138.00   0.50    6.40    --  121.75  77.00  30.00  118
 61  \w    136.00 177.00   0.50    6.40    --  121.75  63.00 150.00   82
 62  \w     55.00 103.00   0.50    6.40    --  121.75 -91.00  60.00   96
 63  \w     79.00 115.00   0.50    6.40    --  121.75  77.00-150.00   72
 64  \w     38.00 105.00   0.50    6.40    --  121.75 -91.00 -60.00  134
 65  \w     79.00 138.00   0.50    6.40    --  121.75  77.00 -60.00  118
 66  \w    111.00 146.00   0.50    6.40    --  121.75  77.00 -90.00   70
 67  \w     85.00 114.00   0.50    6.40    --  121.75  63.00  30.00   58
 68  \w    132.00 157.00   0.50    6.40    --  121.75  63.00  30.00   50
 69  \w     85.00 110.00   0.50    6.40    --  121.75  63.00 120.00   50
 70  \w     37.00  62.00   0.50    6.40    --  121.75-111.00-180.00   50
 71  \w     35.00 108.00   0.50    6.40    --  121.75-111.00 120.00  146
 72  \w    110.00 149.00   0.50    6.40    --  121.75  77.00 -30.00   78
 73  \w     79.00 105.00   0.50    6.40    --  121.75  77.00 -30.00   52
 74  \w    125.00 173.00   0.50    6.40    --  121.75  77.00 120.00   96
 75  \w     79.00 117.00   0.50    6.40    --  121.75  77.00 120.00   76
 76  \w     85.00 174.00   0.50    6.40    --  121.75  63.00 -90.00  178
 77  \w    138.00 168.00   0.50    6.40    --  121.75  63.00   0.00   60
 78  \w    136.00 171.00   0.50    6.40    --  121.75 -38.00 -90.00   70
 79  \w    111.00 174.00   0.50    6.40    --  121.75  77.00   0.00  126
 80  \w    137.00 173.00   0.50    6.40    --  121.75  77.00 150.00   72
 81  \w     35.00 128.00   0.50    6.40    --  121.75 -38.00 -90.00  186
 82  \w     74.00 158.00   0.50    6.40    --  121.75 -63.00  60.00  168
 83  \w     80.00 106.00   0.50    6.40    --  121.75  77.00   0.00   52
 84  \w     45.00  70.00   0.50    6.40    --  121.75 -63.00  60.00   50
 85  \w    129.00 165.00   0.50    6.40    --  121.75  63.00 -60.00   72
 86  \w     80.00 130.00   0.50    6.40    --  121.75  77.00 150.00  100
 87  \w     85.00 111.00   0.50    6.40    --  121.75  63.00 -60.00   52
 88  \w     86.00 149.00   0.50    6.40    --  121.75  63.00-150.00  126
 89  \w     85.00 130.00   0.50    6.40    --  121.75  63.00 -30.00   90
 90  \w     85.00 150.00   0.50    6.40    --  121.75  63.00-120.00  130
 91  \w     35.00 108.00   0.50    6.40    --  121.75-111.00 -60.00  146
 92  \w     42.00  76.00   0.50    6.40    --  121.75 -91.00-120.00   68
 93  \w    132.00 158.00   0.50    6.40    --  121.75  63.00-180.00   52
 94  \w     85.00 115.00   0.50    6.40    --  121.75  63.00-180.00   60
 95  \w     79.00 175.00   0.50    6.40    --  121.75  77.00-180.00  192
 96  \w    123.00 149.00   0.50    6.40    --  121.75  63.00 120.00   52
 97  \w     80.00 108.00   0.50    6.40    --  121.75-111.00-180.00   56
 98  \w     33.00 100.00   0.50    6.40    --  121.75 -91.00-150.00  134
 99  \w     70.00 108.00   0.50    6.40    --  121.75-111.00-150.00   76
100  \w     85.00 118.00   0.50    6.40    --  121.75  63.00   0.00   66
;
_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  0.0491
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.944
_diffrn_reflns_theta_min         3.145
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_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    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0701P)^2^+0.3347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             5567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sm01265a2.cif
_cod_data_source_block           7781_proces1
_cod_depositor_comments
'Adding full bibliography for 1576557--1576560.cif.'
_cod_database_code               1576559
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C32 O3 F10 H18'
_cell_oxdiff_angle_alpha         81.864(3)
_cell_oxdiff_angle_beta          86.746(3)
_cell_oxdiff_angle_gamma         74.882(3)
_cell_oxdiff_length_a            9.7379(4)
_cell_oxdiff_length_b            10.0209(4)
_cell_oxdiff_length_c            14.1962(4)
_cell_oxdiff_measurement_reflns_used 8860
_cell_oxdiff_volume              1323.60(9)
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F9(0.93) H17(0.93) H15(0.07) F8(0.07)
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15)
;
_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 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.655