The perfluorinated alcohols (F5C6)(F3C)2COH and (F5C6)(F10C5)COH: synthesis, theoretical and acidity studies, spectroscopy and structures in the solid state and the gas phase.
Trapp, Nils; Scherer, Harald; Hayes, Stuart A.; Berger, Raphael J. F.; Kütt, Agnes; Mitzel, Norbert W.; Saame, Jaan; Krossing, Ingo; Physical chemistry chemical physics : PCCP 13 (2011) 6184–6191; doi:10.1039/c0cp02596h

data_7238374
_publ_section_title
;
 The perfluorinated alcohols (F5C6)(F3C)2COH and (F5C6)(F10C5)COH:
 synthesis, theoretical and acidity studies, spectroscopy and structures
 in the solid state and the gas phase.
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6184
_journal_page_last               6191
_journal_paper_doi               10.1039/c0cp02596h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 H F15 O'
_chemical_formula_sum            'C12 H F15 O'
_chemical_formula_weight         446.13
_chemical_melting_point          324
_chemical_name_common
1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol
_chemical_name_systematic
;
1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.051(2)
_cell_length_b                   15.155(3)
_cell_length_c                   15.989(6)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     2670.8(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear/FS-PROCESS (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31176
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'FS-PROCESS, March 2001, T. Higashi'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0529P)^2^+2.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4592
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cp02596h.txt
_cod_data_source_block           p21c
_cod_original_cell_volume        2670.8(12)
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               7238374