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_7249116
_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
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Olex2 1.5
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2024-02-13 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
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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    -52.00  43.00   0.50   80.00    --   30.50 -49.00  90.00  190
  2  \w     -9.00 112.00   0.50   80.00    --   30.50  49.00-122.00  242
  3  \w    -75.00 -39.00   0.50   80.00    --  -30.81 -49.00  90.00   72
  4  \w    -12.00 116.00   0.50   80.00    --   30.50  77.00  90.00  256
  5  \w     56.00 114.00   0.50   80.00    --   30.50 178.00  90.00  116
  6  \w    -49.00 -23.00   0.50   80.00    --   30.50  19.00-150.00   52
  7  \w    -12.00  78.00   0.50   80.00    --   30.50  77.00 -60.00  180
  8  \w     -4.00 117.00   0.50   80.00    --   30.50  19.00-150.00  242
  9  \w     -2.00 110.00   0.50   80.00    --   30.50  57.00  60.00  224
 10  \w   -126.00 -61.00   0.50   80.00    --  -30.81 178.00 -90.00  130
 11  \w   -124.00 -63.00   0.50   80.00    --  -30.81-178.00-180.00  122
 12  \w   -116.00   8.00   0.50   80.00    --  -30.81 -38.00 -90.00  248
 13  \w   -118.00  54.00   0.50   80.00    --  -30.81  19.00-150.00  344
 14  \w   -126.00 -73.00   0.50   80.00    --  -30.81-178.00  30.00  106
 15  \w    -22.00  16.00   0.50   80.00    --  -30.81 -99.00 150.00   76
 16  \w    -38.00  43.00   0.50   80.00    --  -30.81  49.00-122.00  162
;
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_diffrn_reflns_limit_l_min       -27
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_diffrn_source                   'micro-focus sealed X-ray tube'
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CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
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;
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'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0475P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7249110--7249118.cif.'
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_chemical_oxdiff_formula         'C20 H14 O2'
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Empirical correction (ABSPACK) includes:
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;
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