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_7249118
_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         '2(C10 H7 O)'
_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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-01-25
_audit_creation_method
;
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.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.12030(10)
_cell_length_b                   23.1408(4)
_cell_length_c                   7.56240(10)
_cell_measurement_reflns_used    4908
_cell_measurement_temperature    280.00(10)
_cell_measurement_theta_max      77.5390
_cell_measurement_theta_min      3.8150
_cell_volume                     1415.21(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_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 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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    -94.00 -44.00   0.50    0.35    --    0.00-178.00-180.00  100
  2  \w    -43.00  14.00   0.50    0.35    --    0.00  77.00-180.00  114
  3  \w      8.00  51.00   0.50    0.35    --    0.00 -99.00  30.00   86
  4  \w     31.00  81.00   0.50    0.35    --    0.00  77.00-180.00  100
  5  \w      8.00  33.00   0.50    0.35    --    0.00 -99.00-180.00   50
  6  \w    103.00 129.00   0.50    1.35    --   66.54 125.00 150.00   52
  7  \w     64.00  90.00   0.50    1.35    --   66.54  61.00 120.00   52
  8  \w    114.00 148.00   0.50    1.35    --   66.54 125.00-150.00   68
  9  \w    114.00 140.00   0.50    1.35    --   66.54 125.00-180.00   52
 10  \w     26.00 105.00   0.50    1.35    --   66.54 -94.00 150.00  158
 11  \w     34.00 111.00   0.50    1.35    --   66.54-125.00 -30.00  154
 12  \w     37.00  63.00   0.50    1.35    --   66.54  61.00 120.00   52
 13  \w    106.00 132.00   0.50    1.35    --   66.54  61.00 120.00   52
 14  \w    106.00 140.00   0.50    1.35    --   66.54 125.00 120.00   68
 15  \w    -26.00 155.00   0.50    1.35    --   66.54   0.00  30.00  362
 16  \w    102.00 138.00   0.50    1.35    --   66.54 125.00  30.00   72
 17  \w     95.00 120.00   0.50    1.35    --   66.54 125.00  60.00   50
 18  \w    108.00 133.00   0.50    1.35    --   66.54 125.00 -30.00   50
 19  \w    120.00 148.00   0.50    1.35    --   66.54 125.00 -90.00   56
 20  \w    -12.00  13.00   0.50    1.35    --   66.54 -94.00 150.00   50
 21  \w    114.00 158.00   0.50    1.35    --  121.75 -50.00-180.00   88
 22  \w     81.00 107.00   0.50    1.35    --  121.75 -50.00-180.00   52
 23  \w    129.00 161.00   0.50    1.35    --  121.75 -50.00   0.00   64
 24  \w     41.00 119.00   0.50    1.35    --  121.75 -77.00-150.00  156
 25  \w     83.00 108.00   0.50    1.35    --  121.75-111.00 120.00   50
 26  \w     63.00  89.00   0.50    1.35    --  121.75-111.00  60.00   52
 27  \w    133.00 160.00   0.50    1.35    --  121.75 -77.00-150.00   54
 28  \w    120.00 168.00   0.50    1.35    --  121.75 111.00 -90.00   96
 29  \w     82.00 108.00   0.50    1.35    --  121.75-111.00-120.00   52
 30  \w     89.00 121.00   0.50    1.35    --  121.75 -50.00   0.00   64
 31  \w     45.00 108.00   0.50    1.35    --  121.75-111.00  30.00  126
 32  \w     66.00 108.00   0.50    1.35    --  121.75-111.00 -60.00   84
 33  \w     28.00 167.00   0.50    1.35    --  121.75  12.00  90.00  278
 34  \w     43.00 169.00   0.50    1.35    --  121.75 -38.00 150.00  252
 35  \w    105.00 172.00   0.50    1.35    --  121.75 111.00-150.00  134
 36  \w     44.00 107.00   0.50    1.35    --  121.75-111.00   0.00  126
 37  \w     45.00  86.00   0.50    1.35    --  121.75 -50.00   0.00   82
 38  \w     78.00 108.00   0.50    1.35    --  121.75-111.00 150.00   60
 39  \w    120.00 170.00   0.50    1.35    --  121.75  77.00-180.00  100
 40  \w     80.00 106.00   0.50    1.35    --  121.75  77.00-180.00   52
 41  \w    115.00 144.00   0.50    1.35    --  121.75 111.00-120.00   58
 42  \w     65.00 105.00   0.50    1.35    --  121.75-111.00-150.00   80
 43  \w     48.00  73.00   0.50    1.35    --  121.75-111.00 150.00   50
 44  \w     71.00 134.00   0.50    1.35    --  121.75 178.00 -90.00  126
 45  \w     38.00 101.00   0.50    1.35    --  121.75 -91.00  30.00  126
 46  \w     67.00 107.00   0.50    1.35    --  121.75-111.00  90.00   80
 47  \w    121.00 146.00   0.50    1.35    --  121.75 178.00-120.00   50
 48  \w     65.00 100.00   0.50    1.35    --  121.75 178.00-120.00   70
 49  \w     87.00 113.00   0.50    1.35    --  121.75 178.00 -30.00   52
 50  \w     77.00 109.00   0.50    1.35    --  121.75-112.00 -23.60   64
 51  \w     47.00  72.00   0.50    1.35    --  121.75-112.00 -23.60   50
;
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.708
_diffrn_reflns_theta_min         3.820
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.1897P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2408
_reflns_number_total             2998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02368d2.cif
_cod_data_source_block           2papb_rt
_cod_depositor_comments
'Adding full bibliography for 7249110--7249118.cif.'
_cod_database_code               7249118
_shelxl_version_number           2013-2
_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:
 C1A(H1A), C5A(H5A), C6A(H6A), C7A(H7A), C1B(H1B), C5B(H5B), C6B(H6B), C7B(H7B)
2.b Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F)
;
_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
;