Pentafluoroethyl-substituted α-silanes: model compounds for new insights.
Waerder, Benedikt; Steinhauer, Simon; Bader, Julia; Neumann, Beate; Stammler, Hans-Georg; Vishnevskiy, Yury V.; Hoge, Berthold; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13347–13358; doi:10.1039/c5dt02010g

data_7035526
_publ_section_title
;
 Pentafluoroethyl-substituted \a-silanes: model compounds for new
 insights.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13347
_journal_page_last               13358
_journal_paper_doi               10.1039/c5dt02010g
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H5 F15 Si'
_chemical_formula_sum            'C8 H5 F15 Si'
_chemical_formula_weight         414.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5336(3)
_cell_length_b                   8.7427(3)
_cell_length_c                   18.1777(6)
_cell_measurement_reflns_used    22885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4940
_cell_measurement_theta_min      2.2380
_cell_volume                     1356.18(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_details
;
  1 omega   -6.00   67.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -115.0000  -21.5780 73

  2 omega  -11.00   87.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   77.0000   90.0000 98

  3 omega   -1.00   86.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   57.0000  -60.0000 87

  4 omega  -52.00   46.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -77.0000   60.0000 98

  5 omega  -51.00   36.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -57.0000  -60.0000 87

  6 omega   34.00   92.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -178.0000 -120.0000 58

  7 omega   -1.00   86.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   57.0000    0.0000 87

  8 omega    7.00   77.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -133.0000 -128.0000 70

  9 omega  -11.00   87.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   77.0000 -180.0000 98

 10 omega  -40.00   53.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887   38.0000 -120.0000 93

 11 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -150.0000 143

 12 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -180.0000 143

 13 omega  -20.00   58.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -99.0000  150.0000 78

 14 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -120.0000 143

 15 omega  -91.00  -35.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887 -178.0000    0.0000 56

 16 omega  -80.00   -9.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  137.0000 -159.4054 71

 17 omega  -78.00   -8.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  134.0000   30.1764 70

 18 omega  -67.00    6.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  115.0000   -3.3561 73

 19 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000  -60.0000 143

 20 omega  -54.00  -39.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000  -30.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0828245000
_diffrn_orient_matrix_UB_12      0.0016429000
_diffrn_orient_matrix_UB_13      0.0030315000
_diffrn_orient_matrix_UB_21      -0.0065125000
_diffrn_orient_matrix_UB_22      0.0008588000
_diffrn_orient_matrix_UB_23      0.0388916000
_diffrn_orient_matrix_UB_31      0.0015259000
_diffrn_orient_matrix_UB_32      -0.0811500000
_diffrn_orient_matrix_UB_33      0.0004675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48786
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         27.6532
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3493
_exptl_crystal_size_mid          0.3377
_exptl_crystal_size_min          0.3311
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0503P)^2^+0.8531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3039
_reflns_number_total             3118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02010g2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7035526--7035529.cif.'
_cod_database_code               7035526
_chemical_oxdiff_formula         'C8 H5 F15 Si'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32