The perfluorinated alcohols c-C<sub>6</sub>F<sub>11</sub>OH, c-C<sub>6</sub>F<sub>10</sub>-1,1-(OH)<sub>2</sub> and c-C<sub>6</sub>F<sub>10</sub>-1-(CF<sub>3</sub>)OH.
Schaab, Jonas; Schwab, Miriam; Kratzert, Daniel; Schwabedissen, Jan; Stammler, Hans-Georg; Mitzel, Norbert W.; Krossing, Ingo; Chemical communications (Cambridge, England) 54 (2018) 9294–9297; doi:10.1039/c8cc05148h

data_7121978
_publ_section_title
;
 The perfluorinated alcohols c-C<sub>6</sub>F<sub>11</sub>OH,
 c-C<sub>6</sub>F<sub>10</sub>-1,1-(OH)<sub>2</sub> and
 c-C<sub>6</sub>F<sub>10</sub>-1-(CF<sub>3</sub>)OH.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9294
_journal_page_last               9297
_journal_paper_doi               10.1039/c8cc05148h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '3(C7 H F13 O), 2(H2 O)'
_chemical_formula_sum            'C21 H7 F39 O5'
_chemical_formula_weight         1080.27
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-06
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.561(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0390(4)
_cell_length_b                   22.2491(13)
_cell_length_c                   21.3552(12)
_cell_measurement_reflns_used    14364
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.9910
_cell_measurement_theta_min      1.8110
_cell_volume                     3338.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00  45.00   1.00   16.00    --  -23.50  57.00-120.00   87
  2  \w     -4.00  94.00   1.00   16.00    --   25.11  77.00   0.00   98
  3  \w     -4.00  94.00   1.00   16.00    --   25.11  77.00  90.00   98
  4  \w    -20.00  66.00   1.00   16.00    --   25.11 -99.00-120.00   86
  5  \w    -44.00  54.00   1.00   16.00    --   25.11 -77.00 -30.00   98
  6  \w      7.00  94.00   1.00   16.00    --   25.11  57.00 -60.00   87
  7  \w    -45.00  47.00   1.00   16.00    --   25.11 -38.00  30.00   92
  8  \w     -4.00  94.00   1.00   16.00    --   25.11  77.00-180.00   98
  9  \w    -45.00  47.00   1.00   16.00    --   25.11 -38.00 120.00   92
 10  \w      8.00  86.00   1.00   16.00    --   25.11-134.00 135.36   78
 11  \w    -97.00 -35.00   1.00   16.00    --  -23.50-178.00  90.00   62
 12  \w    -95.00  48.00   1.00   16.00    --  -23.50   0.00-180.00  143
 13  \w    -95.00  42.00   1.00   16.00    --  -23.50   0.00-150.00  137
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0255606000
_diffrn_orient_matrix_UB_12      0.0163817000
_diffrn_orient_matrix_UB_13      0.0277477000
_diffrn_orient_matrix_UB_21      0.0126914000
_diffrn_orient_matrix_UB_22      0.0262404000
_diffrn_orient_matrix_UB_23      -0.0181430000
_diffrn_orient_matrix_UB_31      -0.0968616000
_diffrn_orient_matrix_UB_32      0.0077179000
_diffrn_orient_matrix_UB_33      0.0027957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75798
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         1.831
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             2096
_exptl_crystal_recrystallization_method
"'in-situ grown at 235.6 K from a mixture with hexane by manually generating a crystal seed and chilling to 200 K with 20 K/h and to 100 K with 50 K/h'"
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.6787P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5005
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05148h3.cif
_cod_data_source_block           mol1
_cod_depositor_comments
'Adding full bibliography for 7121977--7121980.cif.'
_cod_database_code               7121978
_chemical_oxdiff_formula         C21H4F42O2
_chemical_oxdiff_usercomment
'in-situ grown at 235.6 K from a mixture with hexane by manually generating a crystal seed and chilling to 200 K with 20 K/h and to 100 K with 50 K/h'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_date_sample_data_collection 2017-04-05
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.605
_shelx_hkl_checksum              16020
_shelx_res_checksum              58478
_shelxl_version_number           2013-2