On the importance of low-frequency modes in predicting pressure-induced phase transitions.
Hoser, Anna; Zwolenik, Aleksandra; Makal, Anna; Physical chemistry chemical physics : PCCP 26 (2024) 20745–20749; doi:10.1039/d4cp02368d

data_7249113
_publ_section_title
;
 On the importance of low-frequency modes in predicting pressure-induced
 phase transitions.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20745
_journal_page_last               20749
_journal_paper_doi               10.1039/d4cp02368d
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H14 O2'
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      280.10(10)
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_diffrn_measured_fraction_theta_max 0.996
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;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -91.00 -53.00   0.50    0.40    --    0.00-178.00-150.00   76
  2  \w    -35.00  33.00   0.50    0.40    --    0.00  57.00  90.00  136
  3  \w     48.00  80.00   0.50    0.40    --    0.00  57.00  90.00   64
  4  \w      0.00  25.00   0.50    0.40    --    0.00 -99.00  90.00   50
  5  \w     22.00  49.00   0.50    0.40    --    0.00 -99.00 -90.00   54
  6  \w     27.00  67.00   0.50    1.40    --   66.49  45.00-180.00   80
  7  \w    -26.00   3.00   0.50    1.40    --   66.49 -15.00-150.00   58
  8  \w     -7.00 110.00   0.50    1.40    --   66.49 -45.00-150.00  234
  9  \w     49.00  92.00   0.50    1.40    --   66.49-125.00  30.00   86
 10  \w     16.00 155.00   0.50    1.40    --   66.49 -15.00-150.00  278
 11  \w     34.00 102.00   0.50    1.40    --   66.49-125.00 120.00  136
 12  \w     98.00 129.00   0.50    1.40    --   66.49  45.00-180.00   62
 13  \w    -16.00  49.00   0.50    1.40    --   66.49 -77.00  90.00  130
 14  \w    114.00 145.00   0.50    1.40    --   66.49 125.00 120.00   62
 15  \w     96.00 122.00   0.50    1.40    --   66.49 125.00-180.00   52
 16  \w     97.00 133.00   0.50    1.40    --   66.49 125.00 -60.00   72
 17  \w     69.00 109.00   0.50    1.40    --   66.49 -77.00  90.00   80
 18  \w     43.00  69.00   0.50    1.40    --  121.75 -91.00  90.00   52
 19  \w     33.00 102.00   0.50    1.40    --  121.75 -91.00  60.00  138
 20  \w     32.00 104.00   0.50    1.40    --  121.75 -91.00-150.00  144
 21  \w     76.00 101.00   0.50    1.40    --  121.75-111.00  30.00   50
 22  \w    132.00 164.00   0.50    1.40    --  121.75 111.00 -90.00   64
 23  \w     82.00 174.00   0.50    1.40    --  121.75  77.00  60.00  184
 24  \w    105.00 150.00   0.50    1.40    --  121.75 111.00   0.00   90
 25  \w     76.00 103.00   0.50    1.40    --  121.75-111.00 150.00   54
 26  \w     78.00 104.00   0.50    1.40    --  121.75 -91.00 -90.00   52
 27  \w     65.00  91.00   0.50    1.40    --  121.75 178.00 -30.00   52
 28  \w     64.00 117.00   0.50    1.40    --  121.75 178.00  60.00  106
 29  \w     71.00 140.00   0.50    1.40    --  121.75  38.00-180.00  138
 30  \w     72.00 101.00   0.50    1.40    --  121.75 -91.00  90.00   58
 31  \w     39.00  74.00   0.50    1.40    --  121.75 -91.00 -90.00   70
 32  \w     93.00 141.00   0.50    1.40    --  121.75  63.00 -60.00   96
 33  \w     79.00 178.00   0.50    1.40    --  121.75  38.00   0.00  198
 34  \w     68.00 159.00   0.50    1.40    --  121.75 -50.00 -90.00  182
 35  \w     72.00 108.00   0.50    1.40    --  121.75-111.00-180.00   72
 36  \w     86.00 156.00   0.50    1.40    --  121.75  63.00-180.00  140
 37  \w     45.00  71.00   0.50    1.40    --  121.75-111.00 -90.00   52
 38  \w     80.00 105.00   0.50    1.40    --  121.75-111.00 -90.00   50
 39  \w     63.00 106.00   0.50    1.40    --  121.75-111.00-150.00   86
 40  \w     62.00 108.00   0.50    1.40    --  121.75-111.00 -30.00   92
 41  \w    108.00 166.00   0.50    1.40    --  121.75 111.00-120.00  116
 42  \w     80.00 107.00   0.50    1.40    --  121.75-103.00  29.27   54
;
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.510
_diffrn_reflns_theta_min         6.049
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             300
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_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0467
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.1385P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7249110--7249118.cif.'
_cod_original_cell_volume        684.71(2)
_cod_database_code               7249113
_shelxl_version_number           2013-2
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;