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_7249115
_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'
_space_group_name_H-M_alt        'P 1 21/n 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                 98.993(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2009(4)
_cell_length_b                   7.3090(3)
_cell_length_c                   10.0763(5)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.4490
_cell_measurement_theta_min      7.0800
_cell_volume                     669.30(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
 #__ type_ start__ end____ width___ exp.time_ 1 omega 56.00 109.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 -125.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 2 omega 84.00 110.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 -111.0000 0.0000 26 #__ type_ start__ end____ width___ exp.time_ 3 omega 58.00 147.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 -77.0000 -90.0000 89 #__ type_ start__ end____ width___ exp.time_ 4 omega 70.00 175.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 37.0000 30.0000 105 #__ type_ start__ end____ width___ exp.time_ 5 omega 116.00 176.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -90.0000 60 #__ type_ start__ end____ width___ exp.time_ 6 omega 118.00 143.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 125.0000 -30.0000 25 #__ type_ start__ end____ width___ exp.time_ 7 omega 101.00 176.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -60.0000 75 #__ type_ start__ end____ width___ exp.time_ 8 omega 106.00 146.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 60.0000 40 #__ type_ start__ end____ width___ exp.time_ 9 omega 106.00 155.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -30.0000 49 #__ type_ start__ end____ width___ exp.time_ 10 omega 103.00 129.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 11 omega 80.00 115.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 178.0000 -30.0000 35 #__ type_ start__ end____ width___ exp.time_ 12 omega 65.00 166.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 37.0000 120.0000 101 #__ type_ start__ end____ width___ exp.time_ 13 omega 80.00 142.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.613
_diffrn_reflns_theta_min         6.059
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) 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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.0526
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0607P)^2^+0.3044P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1152
_reflns_number_total             1286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02368d2.cif
_cod_data_source_block           2pAPa_100K
_cod_depositor_comments
'Adding full bibliography for 7249110--7249118.cif.'
_cod_database_code               7249115
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.787
_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'