#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:31:51 +0100 (vie 25 de mar de 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021854.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_7021854
loop_
_publ_author_name
'George, Kathryn'
'Hector, Andrew L.'
'Levason, William'
'Reid, Gillian'
'Sanderson, George'
'Webster, Michael'
'Zhang, Wenjian'
_publ_section_title
;
 Hypervalent neutral O-donor ligand complexes of silicon tetrafluoride,
 comparisons with other group 14 tetrafluorides and a search for soft
 donor ligand complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1584
_journal_page_last               1593
_journal_paper_doi               10.1039/c0dt01115k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C6 H18 F4 O2 P2 Si'
_chemical_formula_structural     '((C H3)3 P O)2 (Si F4)'
_chemical_formula_sum            'C6 H18 F4 O2 P2 Si'
_chemical_formula_weight         288.23
_chemical_name_systematic
;
trans-tetrafluoridobis(trimethylphosphane oxide-O)silicon(IV)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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_date             2008-09-04
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.845(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.285(2)
_cell_length_b                   9.560(3)
_cell_length_c                   10.287(3)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     613.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4787
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0290
_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/[σ²(Fo²)+(0.0386P)²+0.2787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1238
_reflns_number_total             1389
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0dt01115k.txt
_cod_data_source_block           08wz703
_cod_depositor_comments
'Adding full bibliography for 7021854--7021860.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021854
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 0.5000 1.0000 1.0000 0.01200(16) Uani 1 2 d S
F1 F 0.41475(15) 1.14351(9) 1.07097(8) 0.0208(2) Uani 1 1 d .
F2 F 0.35425(15) 0.89965(10) 1.08796(9) 0.0215(2) Uani 1 1 d .
P1 P 0.16403(6) 0.90985(4) 0.77648(3) 0.01322(14) Uani 1 1 d .
O1 O 0.27450(17) 1.01666(11) 0.87218(10) 0.0149(2) Uani 1 1 d .
C1 C 0.0756(3) 0.75973(16) 0.85731(15) 0.0191(3) Uani 1 1 d .
H1A H 0.1975 0.7170 0.9112 0.029 Uiso 1 1 calc R
H1B H 0.0135 0.6920 0.7920 0.029 Uiso 1 1 calc R
H1C H -0.0330 0.7875 0.9132 0.029 Uiso 1 1 calc R
C2 C 0.3310(3) 0.85596(16) 0.65632(15) 0.0179(3) Uani 1 1 d .
H2A H 0.3744 0.9381 0.6089 0.027 Uiso 1 1 calc R
H2B H 0.2514 0.7913 0.5945 0.027 Uiso 1 1 calc R
H2C H 0.4587 0.8089 0.6997 0.027 Uiso 1 1 calc R
C3 C -0.0683(3) 0.98953(17) 0.69092(16) 0.0214(3) Uani 1 1 d .
H3A H -0.1657 1.0181 0.7537 0.032 Uiso 1 1 calc R
H3B H -0.1410 0.9224 0.6287 0.032 Uiso 1 1 calc R
H3C H -0.0258 1.0718 0.6434 0.032 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0147(3) 0.0113(3) 0.0094(3) -0.00102(19) -0.0009(2) 0.00171(19)
F1 0.0243(5) 0.0188(5) 0.0173(4) -0.0074(4) -0.0058(4) 0.0085(4)
F2 0.0209(5) 0.0275(5) 0.0152(4) 0.0057(4) -0.0010(4) -0.0060(4)
P1 0.0148(2) 0.0140(2) 0.0103(2) -0.00133(13) -0.00039(14) -0.00035(13)
O1 0.0175(5) 0.0138(5) 0.0123(5) -0.0020(4) -0.0030(4) 0.0014(4)
C1 0.0235(8) 0.0176(7) 0.0167(7) -0.0006(6) 0.0037(6) -0.0045(6)
C2 0.0207(7) 0.0180(7) 0.0153(7) -0.0028(6) 0.0029(6) -0.0003(6)
C3 0.0176(8) 0.0262(9) 0.0189(8) -0.0021(6) -0.0040(6) 0.0019(6)
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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F2 Si1 F2 180.0 . 3_677
F2 Si1 F1 89.44(5) . 3_677
F2 Si1 F1 90.56(5) 3_677 3_677
F2 Si1 F1 90.56(5) . .
F2 Si1 F1 89.44(5) 3_677 .
F1 Si1 F1 180.000(1) 3_677 .
F2 Si1 O1 89.34(5) . 3_677
F2 Si1 O1 90.66(5) 3_677 3_677
F1 Si1 O1 88.92(5) 3_677 3_677
F1 Si1 O1 91.08(5) . 3_677
F2 Si1 O1 90.66(5) . .
F2 Si1 O1 89.34(5) 3_677 .
F1 Si1 O1 91.08(5) 3_677 .
F1 Si1 O1 88.92(5) . .
O1 Si1 O1 180.0 3_677 .
O1 P1 C1 112.41(7) . .
O1 P1 C3 108.37(7) . .
C1 P1 C3 106.97(8) . .
O1 P1 C2 112.26(7) . .
C1 P1 C2 109.39(8) . .
C3 P1 C2 107.16(8) . .
P1 O1 Si1 131.44(7) . .
P1 C1 H1A 109.5 . .
P1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
P1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
P1 C2 H2A 109.5 . .
P1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
P1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
P1 C3 H3A 109.5 . .
P1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
P1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 F2 1.6660(9) .
Si1 F2 1.6660(9) 3_677
Si1 F1 1.6719(9) 3_677
Si1 F1 1.6719(9) .
Si1 O1 1.8218(11) 3_677
Si1 O1 1.8218(11) .
P1 O1 1.5267(11) .
P1 C1 1.7805(16) .
P1 C3 1.7835(17) .
P1 C2 1.7898(15) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
