The high-pressure and low-temperature structural behaviour of 2,2,2-trifluoroethanol
Barnett, S. A.; Allan, D. R.; CrystEngComm 21 (2019) 4501–; doi:10.1039/C9CE00485H

data_7232872
_publ_section_title
;
 The high-pressure and low-temperature structural behaviour of
 2,2,2-trifluoroethanol
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4501
_journal_paper_doi               10.1039/C9CE00485H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C2 H3 F3 O'
_chemical_formula_sum            'C2 H3 F3 O'
_chemical_formula_weight         100.04
_chemical_melting_point          229.7
_chemical_name_common            Trifluoroethanol
_chemical_name_systematic        2,2,2-Trifluoroethanol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-10 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                111.71(2)
_cell_angle_beta                 103.03(2)
_cell_angle_gamma                90.970(10)
_cell_formula_units_Z            4
_cell_length_a                   4.9159(7)
_cell_length_b                   8.8894(18)
_cell_length_c                   9.226(3)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.608
_cell_measurement_theta_min      1.693
_cell_volume                     362.68(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'GDA - generic data aquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.340
_diffrn_measured_fraction_theta_max 0.288
_diffrn_measurement_device       '4-circle \k-geometry diffractometer'
_diffrn_measurement_device_type  Newport
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-2'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4859
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.340
_diffrn_reflns_Laue_measured_fraction_max 0.288
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2016
_diffrn_reflns_point_group_measured_fraction_full 0.340
_diffrn_reflns_point_group_measured_fraction_max 0.288
_diffrn_reflns_theta_full        17.000
_diffrn_reflns_theta_max         20.305
_diffrn_reflns_theta_min         1.696
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             200
_exptl_crystal_recrystallization_method Pressure
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         637
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0748P)^2^+0.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                410
_reflns_number_total             637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00485h1.cif
_cod_data_source_block           TFE-HP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232872--7232873.cif.
;
_cod_original_cell_volume        362.68(15)
_cod_database_code               7232872
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              20859