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_7232873
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-29 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6040(7)
_cell_length_b                   10.0578(8)
_cell_length_c                   9.1461(8)
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    229(2)
_cell_measurement_theta_max      18.732
_cell_measurement_theta_min      1.350
_cell_volume                     791.48(11)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.11.2-g01fb9e997-release
;
_computing_data_collection       'GDA - generic data aquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.11.2-g01fb9e997-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.653-g9f819c0c-dials-1.11 (Winter, G., 2010)
;
_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      229(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.877
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9973
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.547
_diffrn_reflns_theta_full        17.500
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_min         1.384
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction
using spherical harmonics
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_recrystallization_method Cooling
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_coef       0.099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.192
_reflns_Friedel_fraction_full    0.543
_reflns_Friedel_fraction_max     0.185
_reflns_number_gt                1130
_reflns_number_total             2767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00485h1.cif
_cod_data_source_block           TFE-LT
_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_database_code               7232873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              20117