#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014757.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_7014757
loop_
_publ_author_name
'Savjani, Nicky'
'Lancaster, Simon J.'
'Bew, Sean'
'Hughes, David L.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and structures of gold perfluorophthalimido complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1079
_journal_page_last               1090
_journal_paper_doi               10.1039/c0dt01134g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C11 H9 F4 N O2 Si'
_chemical_formula_structural     'trimethyl silyl tetrafluorophthalimide'
_chemical_formula_sum            'C11 H9 F4 N O2 Si'
_chemical_formula_weight         291.28
_chemical_name_common            'Compound 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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 and CrysAlisPro RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.391(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5135(8)
_cell_length_b                   24.759(2)
_cell_length_c                   10.7793(6)
_cell_measurement_temperature    140(1)
_cell_volume                     2538.3(3)
_computing_cell_refinement
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_data_collection
;
CrysAlisPro CCD, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_data_reduction
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2034
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27063
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.029
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                1262
_reflns_number_total             2357
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0DT01134G.TXT
_cod_data_source_block           simonl17a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014757
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2159(6) 0.3360(2) 0.9246(5) 0.0233(17) Uani 1 1 d . . .
C2 C 0.1573(8) 0.2981(3) 1.0055(6) 0.023(2) Uani 1 1 d . . .
O2 O 0.0911(6) 0.30821(16) 1.0967(4) 0.0352(16) Uani 1 1 d . . .
C3 C 0.1998(7) 0.2437(3) 0.9605(6) 0.0208(19) Uani 1 1 d . . .
C4 C 0.1626(8) 0.1924(3) 0.9998(6) 0.023(2) Uani 1 1 d . . .
F4 F 0.0816(4) 0.18477(13) 1.0964(3) 0.0366(13) Uani 1 1 d . . .
C5 C 0.2136(8) 0.1492(3) 0.9365(7) 0.028(2) Uani 1 1 d . . .
F5 F 0.1796(4) 0.09913(15) 0.9692(3) 0.0428(13) Uani 1 1 d . . .
C6 C 0.2985(9) 0.1558(3) 0.8347(7) 0.028(2) Uani 1 1 d . . .
F6 F 0.3475(4) 0.11224(15) 0.7749(3) 0.0464(13) Uani 1 1 d . . .
C7 C 0.3316(8) 0.2068(3) 0.7933(6) 0.028(2) Uani 1 1 d . . .
F7 F 0.4123(4) 0.21246(13) 0.6932(3) 0.0403(13) Uani 1 1 d . . .
C8 C 0.2818(8) 0.2511(3) 0.8565(6) 0.0215(19) Uani 1 1 d . . .
C9 C 0.2960(8) 0.3101(3) 0.8347(6) 0.023(2) Uani 1 1 d . . .
O9 O 0.3576(5) 0.33263(17) 0.7523(4) 0.0337(15) Uani 1 1 d . . .
Si1 Si 0.2011(2) 0.40925(8) 0.93037(17) 0.0309(7) Uani 1 1 d . . .
C1A C 0.0722(6) 0.4265(2) 1.0484(5) 0.038(2) Uani 1 1 d . . .
H1A1 H -0.0170 0.4106 1.0262 0.057 Uiso 1 1 calc R . .
H1A2 H 0.0624 0.4650 1.0529 0.057 Uiso 1 1 calc R . .
H1A3 H 0.1039 0.4128 1.1276 0.057 Uiso 1 1 calc R . .
C1B C 0.3782(7) 0.4350(2) 0.9718(5) 0.042(2) Uani 1 1 d . . .
H1B1 H 0.4421 0.4258 0.9075 0.063 Uiso 1 1 calc R . .
H1B2 H 0.4101 0.4190 1.0486 0.063 Uiso 1 1 calc R . .
H1B3 H 0.3746 0.4735 0.9809 0.063 Uiso 1 1 calc R . .
C1C C 0.1425(7) 0.4328(2) 0.7759(5) 0.036(2) Uani 1 1 d . . .
H1C1 H 0.0505 0.4187 0.7568 0.054 Uiso 1 1 calc R . .
H1C2 H 0.2071 0.4204 0.7150 0.054 Uiso 1 1 calc R . .
H1C3 H 0.1393 0.4715 0.7751 0.054 Uiso 1 1 calc R . .
N11 N 0.7230(7) 0.14556(19) 0.1347(6) 0.0274(18) Uani 1 1 d . . .
C12 C 0.6674(8) 0.1803(3) 0.0449(7) 0.030(2) Uani 1 1 d . . .
O12 O 0.6049(6) 0.16819(19) -0.0513(4) 0.0371(16) Uani 1 1 d . . .
C13 C 0.7033(7) 0.2368(3) 0.0870(7) 0.0198(19) Uani 1 1 d . . .
C14 C 0.6707(8) 0.2865(3) 0.0362(7) 0.025(2) Uani 1 1 d . . .
F14 F 0.5930(4) 0.29257(14) -0.0685(3) 0.0411(12) Uani 1 1 d . . .
C15 C 0.7225(8) 0.3322(3) 0.0982(7) 0.027(2) Uani 1 1 d . . .
F15 F 0.6924(4) 0.38123(16) 0.0514(3) 0.0438(13) Uani 1 1 d . . .
C16 C 0.8011(8) 0.3272(3) 0.2052(7) 0.031(2) Uani 1 1 d . . .
F16 F 0.8500(4) 0.37228(15) 0.2613(3) 0.0450(13) Uani 1 1 d . . .
C17 C 0.8304(8) 0.2770(3) 0.2555(6) 0.023(2) Uani 1 1 d . . .
F17 F 0.9059(4) 0.27510(14) 0.3625(3) 0.0409(12) Uani 1 1 d . . .
C18 C 0.7793(8) 0.2314(3) 0.1962(6) 0.021(2) Uani 1 1 d . . .
C19 C 0.7966(8) 0.1731(3) 0.2292(7) 0.023(2) Uani 1 1 d . . .
O19 O 0.8599(6) 0.15436(17) 0.3155(4) 0.0350(15) Uani 1 1 d . . .
Si2 Si 0.6928(3) 0.07269(8) 0.12297(18) 0.0332(7) Uani 1 1 d . . .
C2A C 0.7348(6) 0.0429(2) 0.2780(5) 0.044(2) Uani 1 1 d . . .
H2A1 H 0.8335 0.0467 0.2964 0.066 Uiso 1 1 calc R . .
H2A2 H 0.7104 0.0052 0.2775 0.066 Uiso 1 1 calc R . .
H2A3 H 0.6821 0.0612 0.3401 0.066 Uiso 1 1 calc R . .
C2B C 0.5049(7) 0.0643(2) 0.0855(5) 0.045(2) Uani 1 1 d . . .
H2B1 H 0.4829 0.0814 0.0075 0.068 Uiso 1 1 calc R . .
H2B2 H 0.4506 0.0805 0.1494 0.068 Uiso 1 1 calc R . .
H2B3 H 0.4830 0.0265 0.0800 0.068 Uiso 1 1 calc R . .
C2C C 0.8097(7) 0.0464(2) 0.0044(5) 0.044(2) Uani 1 1 d . . .
H2C1 H 0.7869 0.0631 -0.0740 0.067 Uiso 1 1 calc R . .
H2C2 H 0.7978 0.0080 -0.0026 0.067 Uiso 1 1 calc R . .
H2C3 H 0.9055 0.0544 0.0276 0.067 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C9 N1 C2 110.8(5) . . ?
C9 N1 Si1 121.5(5) . . ?
C2 N1 Si1 127.7(5) . . ?
O2 C2 N1 126.1(7) . . ?
O2 C2 C3 127.1(7) . . ?
N1 C2 C3 106.7(6) . . ?
C4 C3 C8 121.2(6) . . ?
C4 C3 C2 130.9(6) . . ?
C8 C3 C2 107.8(6) . . ?
F4 C4 C5 120.1(6) . . ?
F4 C4 C3 122.0(7) . . ?
C5 C4 C3 117.9(7) . . ?
F5 C5 C4 120.4(7) . . ?
F5 C5 C6 117.9(7) . . ?
C4 C5 C6 121.6(7) . . ?
F6 C6 C7 119.6(7) . . ?
F6 C6 C5 120.0(7) . . ?
C7 C6 C5 120.4(7) . . ?
F7 C7 C6 119.6(7) . . ?
F7 C7 C8 121.5(7) . . ?
C6 C7 C8 118.9(6) . . ?
C7 C8 C3 120.0(6) . . ?
C7 C8 C9 131.9(7) . . ?
C3 C8 C9 108.1(6) . . ?
O9 C9 N1 125.3(6) . . ?
O9 C9 C8 128.0(7) . . ?
N1 C9 C8 106.7(6) . . ?
N1 Si1 C1A 108.0(3) . . ?
N1 Si1 C1C 107.9(3) . . ?
C1A Si1 C1C 111.1(3) . . ?
N1 Si1 C1B 106.3(3) . . ?
C1A Si1 C1B 111.9(3) . . ?
C1C Si1 C1B 111.4(3) . . ?
Si1 C1A H1A1 109.5 . . ?
Si1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
Si1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
Si1 C1B H1B1 109.5 . . ?
Si1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
Si1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
Si1 C1C H1C1 109.5 . . ?
Si1 C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
Si1 C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C12 N11 C19 112.4(6) . . ?
C12 N11 Si2 120.4(6) . . ?
C19 N11 Si2 127.3(5) . . ?
O12 C12 N11 127.5(8) . . ?
O12 C12 C13 125.9(8) . . ?
N11 C12 C13 106.6(7) . . ?
C18 C13 C14 122.4(8) . . ?
C18 C13 C12 106.2(7) . . ?
C14 C13 C12 131.4(7) . . ?
F14 C14 C13 123.2(7) . . ?
F14 C14 C15 119.4(7) . . ?
C13 C14 C15 117.4(7) . . ?
F15 C15 C16 120.4(8) . . ?
F15 C15 C14 118.9(7) . . ?
C16 C15 C14 120.7(8) . . ?
F16 C16 C15 118.8(8) . . ?
F16 C16 C17 120.3(7) . . ?
C15 C16 C17 120.9(8) . . ?
F17 C17 C16 117.9(7) . . ?
F17 C17 C18 122.9(7) . . ?
C16 C17 C18 119.2(7) . . ?
C13 C18 C17 119.3(7) . . ?
C13 C18 C19 110.5(7) . . ?
C17 C18 C19 130.1(7) . . ?
O19 C19 N11 127.9(8) . . ?
O19 C19 C18 127.8(8) . . ?
N11 C19 C18 104.3(6) . . ?
N11 Si2 C2B 106.1(3) . . ?
N11 Si2 C2C 107.5(3) . . ?
C2B Si2 C2C 114.2(3) . . ?
N11 Si2 C2A 107.4(3) . . ?
C2B Si2 C2A 109.8(3) . . ?
C2C Si2 C2A 111.4(3) . . ?
Si2 C2A H2A1 109.5 . . ?
Si2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
Si2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
Si2 C2B H2B1 109.5 . . ?
Si2 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
Si2 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
Si2 C2C H2C1 109.5 . . ?
Si2 C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
Si2 C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.402(7) . ?
N1 C2 1.405(7) . ?
N1 Si1 1.821(5) . ?
C2 O2 1.207(6) . ?
C2 C3 1.490(8) . ?
C3 C4 1.386(8) . ?
C3 C8 1.393(7) . ?
C4 F4 1.323(7) . ?
C4 C5 1.365(8) . ?
C5 F5 1.331(6) . ?
C5 C6 1.388(8) . ?
C6 F6 1.346(6) . ?
C6 C7 1.379(8) . ?
C7 F7 1.347(6) . ?
C7 C8 1.380(8) . ?
C8 C9 1.488(8) . ?
C9 O9 1.212(6) . ?
Si1 C1A 1.838(5) . ?
Si1 C1C 1.838(5) . ?
Si1 C1B 1.847(6) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
N11 C12 1.391(8) . ?
N11 C19 1.400(8) . ?
N11 Si2 1.831(5) . ?
C12 O12 1.220(8) . ?
C12 C13 1.506(9) . ?
C13 C18 1.373(8) . ?
C13 C14 1.378(9) . ?
C14 F14 1.343(7) . ?
C14 C15 1.397(9) . ?
C15 F15 1.344(7) . ?
C15 C16 1.364(9) . ?
C16 F16 1.347(7) . ?
C16 C17 1.381(9) . ?
C17 F17 1.345(7) . ?
C17 C18 1.381(8) . ?
C18 C19 1.495(9) . ?
C19 O19 1.190(7) . ?
Si2 C2B 1.834(6) . ?
Si2 C2C 1.834(5) . ?
Si2 C2A 1.862(5) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
