#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035527
loop_
_publ_author_name
'Waerder, Benedikt'
'Steinhauer, Simon'
'Bader, Julia'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Vishnevskiy, Yury V.'
'Hoge, Berthold'
'Mitzel, Norbert W.'
_publ_section_title
;
 Pentafluoroethyl-substituted α-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_formula_moiety         'C8 H5 F15 O Si'
_chemical_formula_sum            'C8 H5 F15 O Si'
_chemical_formula_weight         430.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                 90.9977(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2956(4)
_cell_length_b                   8.9617(2)
_cell_length_c                   15.4672(6)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1426.88(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'in situ'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0301
_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/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2402
_reflns_number_total             3163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02010g2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035526--7035529.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.51139(4) 0.29670(4) 0.20529(3) 0.01855(11) Uani 1 1 d .
F1 F 0.37246(9) 0.53241(9) 0.14329(6) 0.0314(2) Uani 1 1 d .
F2 F 0.27478(9) 0.40561(11) 0.24439(6) 0.0338(2) Uani 1 1 d .
F3 F 0.22229(10) 0.18368(10) 0.13260(7) 0.0368(3) Uani 1 1 d .
F4 F 0.15289(9) 0.39922(11) 0.09081(7) 0.0394(3) Uani 1 1 d .
F5 F 0.31840(10) 0.30004(10) 0.02954(6) 0.0327(2) Uani 1 1 d .
F6 F 0.58455(9) 0.39633(9) 0.04751(6) 0.0284(2) Uani 1 1 d .
F7 F 0.67002(9) 0.52207(9) 0.15646(6) 0.0298(2) Uani 1 1 d .
F8 F 0.84778(10) 0.37448(10) 0.06794(7) 0.0406(3) Uani 1 1 d .
F9 F 0.82413(10) 0.27581(12) 0.19370(7) 0.0411(3) Uani 1 1 d .
F10 F 0.74633(9) 0.16626(9) 0.08013(6) 0.0299(2) Uani 1 1 d .
F11 F 0.50747(9) 0.51906(9) 0.32602(6) 0.0288(2) Uani 1 1 d .
F12 F 0.68430(9) 0.38260(10) 0.33006(6) 0.0304(2) Uani 1 1 d .
F13 F 0.53432(11) 0.35406(10) 0.47097(6) 0.0379(3) Uani 1 1 d .
F14 F 0.55180(11) 0.15275(10) 0.39664(6) 0.0373(3) Uani 1 1 d .
F15 F 0.37336(10) 0.27712(12) 0.39185(7) 0.0421(3) Uani 1 1 d .
O1 O 0.48504(11) 0.04899(10) 0.11693(7) 0.0265(3) Uani 1 1 d .
C1 C 0.34857(16) 0.39097(16) 0.17166(10) 0.0244(3) Uani 1 1 d .
C2 C 0.25893(16) 0.31668(17) 0.10436(11) 0.0274(4) Uani 1 1 d .
C3 C 0.63836(15) 0.38136(15) 0.12820(10) 0.0226(3) Uani 1 1 d .
C4 C 0.76687(16) 0.29842(16) 0.11694(11) 0.0251(3) Uani 1 1 d .
C5 C 0.55226(15) 0.37664(15) 0.31895(10) 0.0223(3) Uani 1 1 d .
C6 C 0.50175(16) 0.28992(16) 0.39677(10) 0.0268(4) Uani 1 1 d .
C7 C 0.50895(15) 0.08902(15) 0.20418(10) 0.0214(3) Uani 1 1 d .
H7A H 0.5933 0.0484 0.2249 0.026 Uiso 1 1 calc R
H7B H 0.4394 0.0505 0.2415 0.026 Uiso 1 1 calc R
C8 C 0.47890(17) -0.10899(16) 0.10464(12) 0.0316(4) Uani 1 1 d .
H8A H 0.5602 -0.1545 0.1254 0.047 Uiso 1 1 calc R
H8B H 0.4663 -0.1310 0.0430 0.047 Uiso 1 1 calc R
H8C H 0.4061 -0.1497 0.1371 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 Si1 C5 112.38(7)
C7 Si1 C3 113.24(7)
C5 Si1 C3 105.97(7)
C7 Si1 C1 114.92(7)
C5 Si1 C1 104.79(7)
C3 Si1 C1 104.68(7)
C7 Si1 O1 31.38(5)
C5 Si1 O1 143.69(5)
C3 Si1 O1 94.33(5)
C1 Si1 O1 98.51(5)
C7 O1 C8 112.63(12)
C7 O1 Si1 43.28(6)
C8 O1 Si1 155.90(10)
F1 C1 F2 106.24(11)
F1 C1 C2 107.15(13)
F2 C1 C2 105.23(13)
F1 C1 Si1 109.32(10)
F2 C1 Si1 108.03(10)
C2 C1 Si1 120.04(10)
F3 C2 F5 108.92(12)
F3 C2 F4 108.29(13)
F5 C2 F4 108.33(13)
F3 C2 C1 109.77(13)
F5 C2 C1 111.09(13)
F4 C2 C1 110.37(13)
F6 C3 F7 106.96(11)
F6 C3 C4 106.38(12)
F7 C3 C4 106.36(12)
F6 C3 Si1 109.50(10)
F7 C3 Si1 108.82(10)
C4 C3 Si1 118.26(10)
F8 C4 F10 108.08(13)
F8 C4 F9 108.38(13)
F10 C4 F9 108.11(12)
F8 C4 C3 111.64(12)
F10 C4 C3 110.50(13)
F9 C4 C3 110.04(13)
F11 C5 F12 106.88(11)
F11 C5 C6 107.00(12)
F12 C5 C6 105.75(12)
F11 C5 Si1 110.53(10)
F12 C5 Si1 109.14(10)
C6 C5 Si1 117.01(10)
F13 C6 F15 108.94(13)
F13 C6 F14 108.07(13)
F15 C6 F14 107.75(13)
F13 C6 C5 112.16(13)
F15 C6 C5 110.50(13)
F14 C6 C5 109.28(13)
O1 C7 Si1 105.35(9)
O1 C7 H7A 110.7
Si1 C7 H7A 110.7
O1 C7 H7B 110.7
Si1 C7 H7B 110.7
H7A C7 H7B 108.8
O1 C8 H8A 109.5
O1 C8 H8B 109.5
H8A C8 H8B 109.5
O1 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si1 C7 1.8614(14)
Si1 C5 1.9379(16)
Si1 C3 1.9392(16)
Si1 C1 1.9401(16)
Si1 O1 2.6185(10)
F1 C1 1.3651(17)
F2 C1 1.3745(19)
F3 C2 1.3264(17)
F4 C2 1.3323(18)
F5 C2 1.3271(19)
F6 C3 1.3633(18)
F7 C3 1.3721(16)
F8 C4 1.3247(18)
F9 C4 1.3318(19)
F10 C4 1.3294(16)
F11 C5 1.3621(16)
F12 C5 1.3683(18)
F13 C6 1.3217(18)
F14 C6 1.3330(17)
F15 C6 1.328(2)
O1 C7 1.4138(18)
O1 C8 1.4298(17)
C1 C2 1.531(2)
C3 C4 1.530(2)
C5 C6 1.531(2)
C7 H7A 0.9900
C7 H7B 0.9900
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 Si1 O1 C7 4.80(14)
C3 Si1 O1 C7 129.48(11)
C1 Si1 O1 C7 -124.95(11)
C7 Si1 O1 C8 1.2(2)
C5 Si1 O1 C8 6.0(3)
C3 Si1 O1 C8 130.7(2)
C1 Si1 O1 C8 -123.8(2)
C7 Si1 C1 F1 -157.13(9)
C5 Si1 C1 F1 79.04(11)
C3 Si1 C1 F1 -32.27(12)
O1 Si1 C1 F1 -129.06(10)
C7 Si1 C1 F2 87.67(11)
C5 Si1 C1 F2 -36.16(11)
C3 Si1 C1 F2 -147.47(9)
O1 Si1 C1 F2 115.75(9)
C7 Si1 C1 C2 -32.81(15)
C5 Si1 C1 C2 -156.64(12)
C3 Si1 C1 C2 92.05(13)
O1 Si1 C1 C2 -4.74(13)
F1 C1 C2 F3 -174.03(12)
F2 C1 C2 F3 -61.24(15)
Si1 C1 C2 F3 60.63(17)
F1 C1 C2 F5 65.44(15)
F2 C1 C2 F5 178.23(11)
Si1 C1 C2 F5 -59.90(16)
F1 C1 C2 F4 -54.75(17)
F2 C1 C2 F4 58.05(16)
Si1 C1 C2 F4 179.91(10)
C7 Si1 C3 F6 86.89(11)
C5 Si1 C3 F6 -149.48(9)
C1 Si1 C3 F6 -39.03(11)
O1 Si1 C3 F6 60.95(9)
C7 Si1 C3 F7 -156.52(10)
C5 Si1 C3 F7 -32.89(11)
C1 Si1 C3 F7 77.56(11)
O1 Si1 C3 F7 177.54(10)
C7 Si1 C3 C4 -35.12(14)
C5 Si1 C3 C4 88.51(12)
C1 Si1 C3 C4 -161.04(12)
O1 Si1 C3 C4 -61.06(12)
F6 C3 C4 F8 61.26(15)
F7 C3 C4 F8 -52.51(17)
Si1 C3 C4 F8 -175.16(10)
F6 C3 C4 F10 -59.05(15)
F7 C3 C4 F10 -172.82(11)
Si1 C3 C4 F10 64.53(16)
F6 C3 C4 F9 -178.36(11)
F7 C3 C4 F9 67.86(15)
Si1 C3 C4 F9 -54.78(15)
C7 Si1 C5 F11 -157.42(10)
C3 Si1 C5 F11 78.41(11)
C1 Si1 C5 F11 -31.97(12)
O1 Si1 C5 F11 -160.12(7)
C7 Si1 C5 F12 85.31(11)
C3 Si1 C5 F12 -38.86(11)
C1 Si1 C5 F12 -149.24(9)
O1 Si1 C5 F12 82.62(13)
C7 Si1 C5 C6 -34.65(13)
C3 Si1 C5 C6 -158.82(11)
C1 Si1 C5 C6 90.80(12)
O1 Si1 C5 C6 -37.34(17)
F11 C5 C6 F13 -55.12(16)
F12 C5 C6 F13 58.56(16)
Si1 C5 C6 F13 -179.70(10)
F11 C5 C6 F15 66.65(15)
F12 C5 C6 F15 -179.66(11)
Si1 C5 C6 F15 -57.92(15)
F11 C5 C6 F14 -174.95(12)
F12 C5 C6 F14 -61.27(15)
Si1 C5 C6 F14 60.48(15)
C8 O1 C7 Si1 -179.47(10)
C5 Si1 C7 O1 -176.93(9)
C3 Si1 C7 O1 -56.89(12)
C1 Si1 C7 O1 63.36(12)
