The rich structural phase behaviour of 2,2,2-trifluoroethanol
Barnett, S. A.; Bull, C. L.; Funnell, N. P.; Allan, D. R.; CrystEngComm 25 (2023) 6291–6302; doi:10.1039/D3CE00737E

data_7247642
_publ_section_title
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 The rich structural phase behaviour of 2,2,2-trifluoroethanol
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6291
_journal_page_last               6302
_journal_paper_doi               10.1039/D3CE00737E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C2 D3 F3 O'
_chemical_formula_sum            'C2 D3 F3 O'
_chemical_formula_weight         103.06
_chemical_melting_point          229.7
_chemical_name_common            Trifluoroethanol
_chemical_name_systematic        2,2,2-Trifluoroethanol-D
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.519(9)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   4.8630(4)
_cell_length_b                   33.054(7)
_cell_length_c                   8.8694(14)
_cell_measurement_reflns_used    2934
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.5950
_cell_measurement_theta_min      1.6090
_cell_volume                     1425.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 0.473
_diffrn_measured_fraction_theta_max 0.370
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.473
_diffrn_reflns_Laue_measured_fraction_max 0.370
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9835
_diffrn_reflns_point_group_measured_fraction_full 0.473
_diffrn_reflns_point_group_measured_fraction_max 0.370
_diffrn_reflns_theta_full        17.000
_diffrn_reflns_theta_max         22.825
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Lath
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method
'Pressurisation within a diamond anvil cell'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1111P)^2^+0.6280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                934
_reflns_number_total             2248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00737e2.cif
_cod_data_source_block           TFE-Form3
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247640--7247642.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247642
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              78728