Enantiotropic phase transition and twinning in 2,2,3,3,4,4-hexafluoropentane-1,5-diol
Ha, Jeong-Myeong; Young, Victor; Acta Crystallographica Section C 65 (2009) o388–o395; doi:10.1107/S0108270109025141

data_2017254
_publ_section_title
;
 Enantiotropic phase transition and twinning in
 2,2,3,3,4,4-hexafluoropentane-1,5-diol
;
_journal_coeditor_code           GZ3166
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o388
_journal_page_last               o395
_journal_paper_doi               10.1107/S0108270109025141
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 F6 O2'
_chemical_formula_moiety         'C5 H6 F6 O2'
_chemical_formula_sum            'C5 H6 F6 O2'
_chemical_formula_weight         212.10
_chemical_name_common            II
_chemical_name_systematic
;
2,2,3,3,4,4-hexafluoropentane-1,5-diol
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                82.814(3)
_cell_angle_beta                 87.274(3)
_cell_angle_gamma                86.435(4)
_cell_formula_units_Z            2
_cell_length_a                   4.8641(12)
_cell_length_b                   5.7380(14)
_cell_length_c                   13.325(3)
_cell_measurement_reflns_used    2983
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      3.725
_cell_volume                     367.97(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD Platform'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS, Version 2008/1; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.8(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                1289
_reflns_number_total             1652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3166.cif
_cod_data_source_block           II
_cod_original_cell_volume        367.98(16)
_cod_database_code               2017254
_cod_database_fobs_code          2017254