#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312689.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_4312689
loop_
_publ_author_name
'William J. Evans'
'Dimitrios G. Giarikos'
'Daniel Josell'
'Joseph W. Ziller'
_publ_section_title
;
 Synthesis and Structure of Polymeric Networks of Silver
 Hexafluoroacetylacetonate Complexes of THF, Toluene, and
 Vinyltrimethylsilane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8255
_journal_page_last               8261
_journal_paper_doi               10.1021/ic034649r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H19 Ag F6 O2 Si2'
_chemical_formula_weight         485.33
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1679(10)
_cell_length_b                   9.4922(7)
_cell_length_c                   16.3439(12)
_cell_measurement_temperature    165(2)
_cell_volume                     2006.5(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18471
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.946
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0416
_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)+(0.0609P)²+2.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3176
_reflns_number_total             4110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034649rsi20030909_043549.cif
_cod_data_source_block           dg61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4312689
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.12577(2) 0.08519(3) 0.146004(19) 0.03313(13) Uani 1 1 d . . .
Si1 Si 0.35896(9) -0.08147(12) 0.15136(7) 0.0331(3) Uani 1 1 d . . .
Si2 Si 0.15572(8) 0.27533(11) -0.02864(7) 0.0291(2) Uani 1 1 d . . .
O1 O 0.0872(2) -0.0231(3) 0.25844(17) 0.0340(6) Uani 1 1 d . . .
O2 O -0.0347(2) 0.1742(3) 0.13510(18) 0.0383(7) Uani 1 1 d . . .
C1 C 0.2730(3) 0.0589(4) 0.0946(3) 0.0333(9) Uani 1 1 d . . .
C2 C 0.2212(3) 0.1470(4) 0.0508(2) 0.0315(8) Uani 1 1 d . . .
C3 C 0.4190(4) -0.0106(6) 0.2548(3) 0.0563(13) Uani 1 1 d . . .
H3A H 0.3650 0.0112 0.2867 0.085 Uiso 1 1 calc R . .
H3B H 0.4575 0.0755 0.2474 0.085 Uiso 1 1 calc R . .
H3C H 0.4664 -0.0808 0.2849 0.085 Uiso 1 1 calc R . .
C4 C 0.4574(4) -0.1254(6) 0.0886(3) 0.0541(13) Uani 1 1 d . . .
H4A H 0.5015 -0.0432 0.0855 0.081 Uiso 1 1 calc R . .
H4B H 0.4231 -0.1524 0.0322 0.081 Uiso 1 1 calc R . .
H4C H 0.4998 -0.2041 0.1146 0.081 Uiso 1 1 calc R . .
C5 C 0.2718(4) -0.2319(5) 0.1605(3) 0.0487(12) Uani 1 1 d . . .
H5A H 0.2210 -0.2038 0.1942 0.073 Uiso 1 1 calc R . .
H5B H 0.3125 -0.3114 0.1872 0.073 Uiso 1 1 calc R . .
H5C H 0.2357 -0.2599 0.1048 0.073 Uiso 1 1 calc R . .
C6 C 0.1460(4) 0.4470(5) 0.0227(4) 0.0512(13) Uani 1 1 d . . .
H6A H 0.1030 0.4368 0.0651 0.077 Uiso 1 1 calc R . .
H6B H 0.1148 0.5163 -0.0190 0.077 Uiso 1 1 calc R . .
H6C H 0.2153 0.4787 0.0490 0.077 Uiso 1 1 calc R . .
C7 C 0.2360(4) 0.2859(5) -0.1098(3) 0.0490(12) Uani 1 1 d . . .
H7A H 0.2393 0.1929 -0.1353 0.074 Uiso 1 1 calc R . .
H7B H 0.3059 0.3166 -0.0846 0.074 Uiso 1 1 calc R . .
H7C H 0.2053 0.3537 -0.1526 0.074 Uiso 1 1 calc R . .
C8 C 0.0251(3) 0.2024(5) -0.0700(3) 0.0420(10) Uani 1 1 d . . .
H8A H 0.0320 0.1115 -0.0969 0.063 Uiso 1 1 calc R . .
H8B H -0.0132 0.2680 -0.1108 0.063 Uiso 1 1 calc R . .
H8C H -0.0124 0.1892 -0.0241 0.063 Uiso 1 1 calc R . .
C9 C 0.0046(3) -0.0975(5) 0.3652(3) 0.0382(10) Uani 1 1 d . . .
C10 C 0.0039(3) -0.0161(4) 0.2839(2) 0.0306(8) Uani 1 1 d . . .
C11 C -0.0877(3) 0.0529(4) 0.2491(2) 0.0325(9) Uani 1 1 d . . .
H11 H -0.1460 0.0406 0.2750 0.039 Uiso 1 1 calc R . .
C12 C -0.0990(3) 0.1394(4) 0.1784(2) 0.0310(8) Uani 1 1 d . . .
C13 C -0.2048(3) 0.2119(5) 0.1513(3) 0.0425(10) Uani 1 1 d . . .
F1 F 0.0846(2) -0.0625(4) 0.42210(19) 0.0825(12) Uani 1 1 d . . .
F2 F 0.0111(3) -0.2354(3) 0.3530(2) 0.0771(10) Uani 1 1 d . . .
F3 F -0.0791(2) -0.0802(3) 0.39814(18) 0.0539(7) Uani 1 1 d . . .
F4 F -0.2037(3) 0.3396(4) 0.1851(3) 0.0820(11) Uani 1 1 d . . .
F5 F -0.2822(2) 0.1436(4) 0.1746(2) 0.0694(9) Uani 1 1 d . . .
F6 F -0.2287(2) 0.2279(4) 0.07018(18) 0.0727(10) Uani 1 1 d . . .
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'
Ag Ag -0.8971 1.1015 '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
O1 Ag1 O2 83.30(10) . . ?
O1 Ag1 C2 157.73(12) . . ?
O2 Ag1 C2 118.97(12) . . ?
O1 Ag1 C1 126.42(12) . . ?
O2 Ag1 C1 150.14(13) . . ?
C2 Ag1 C1 31.37(14) . . ?
C4 Si1 C3 111.4(3) . . ?
C4 Si1 C5 112.3(3) . . ?
C3 Si1 C5 111.8(3) . . ?
C4 Si1 C1 107.9(2) . . ?
C3 Si1 C1 107.9(2) . . ?
C5 Si1 C1 105.13(19) . . ?
C6 Si2 C7 112.1(2) . . ?
C6 Si2 C8 110.8(2) . . ?
C7 Si2 C8 112.0(2) . . ?
C6 Si2 C2 108.8(2) . . ?
C7 Si2 C2 106.4(2) . . ?
C8 Si2 C2 106.55(19) . . ?
C10 O1 Ag1 126.7(3) . . ?
C12 O2 Ag1 125.7(3) . . ?
C2 C1 Si1 173.6(4) . . ?
C2 C1 Ag1 73.8(3) . . ?
Si1 C1 Ag1 111.91(19) . . ?
C1 C2 Si2 170.8(4) . . ?
C1 C2 Ag1 74.9(3) . . ?
Si2 C2 Ag1 113.86(18) . . ?
F1 C9 F3 107.4(4) . . ?
F1 C9 F2 106.9(4) . . ?
F3 C9 F2 105.3(4) . . ?
F1 C9 C10 111.2(4) . . ?
F3 C9 C10 114.8(3) . . ?
F2 C9 C10 110.9(4) . . ?
O1 C10 C11 129.6(4) . . ?
O1 C10 C9 113.5(3) . . ?
C11 C10 C9 116.9(4) . . ?
C10 C11 C12 124.0(4) . . ?
O2 C12 C11 130.1(4) . . ?
O2 C12 C13 113.1(4) . . ?
C11 C12 C13 116.6(4) . . ?
F6 C13 F5 107.3(4) . . ?
F6 C13 F4 107.2(4) . . ?
F5 C13 F4 106.0(4) . . ?
F6 C13 C12 111.9(4) . . ?
F5 C13 C12 113.6(4) . . ?
F4 C13 C12 110.4(4) . . ?
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
Ag1 O1 2.245(3) . ?
Ag1 O2 2.251(3) . ?
Ag1 C2 2.255(4) . ?
Ag1 C1 2.267(4) . ?
Si1 C4 1.846(5) . ?
Si1 C3 1.853(5) . ?
Si1 C5 1.856(5) . ?
Si1 C1 1.877(4) . ?
Si2 C6 1.847(5) . ?
Si2 C7 1.848(4) . ?
Si2 C8 1.860(4) . ?
Si2 C2 1.868(4) . ?
O1 C10 1.246(5) . ?
O2 C12 1.246(5) . ?
C1 C2 1.222(6) . ?
C9 F1 1.311(5) . ?
C9 F3 1.325(5) . ?
C9 F2 1.329(5) . ?
C9 C10 1.535(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.543(6) . ?
C13 F6 1.312(5) . ?
C13 F5 1.323(5) . ?
C13 F4 1.331(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ag1 O1 C10 1.8(3) . . . . ?
C2 Ag1 O1 C10 -178.3(3) . . . . ?
C1 Ag1 O1 C10 -175.0(3) . . . . ?
O1 Ag1 O2 C12 -7.1(3) . . . . ?
C2 Ag1 O2 C12 173.0(3) . . . . ?
C1 Ag1 O2 C12 167.7(3) . . . . ?
C4 Si1 C1 C2 15(3) . . . . ?
C3 Si1 C1 C2 135(3) . . . . ?
C5 Si1 C1 C2 -106(3) . . . . ?
C4 Si1 C1 Ag1 165.6(2) . . . . ?
C3 Si1 C1 Ag1 -73.9(3) . . . . ?
C5 Si1 C1 Ag1 45.5(3) . . . . ?
O1 Ag1 C1 C2 -177.6(2) . . . . ?
O2 Ag1 C1 C2 8.8(4) . . . . ?
O1 Ag1 C1 Si1 5.6(3) . . . . ?
O2 Ag1 C1 Si1 -167.93(17) . . . . ?
C2 Ag1 C1 Si1 -176.8(4) . . . . ?
Si1 C1 C2 Si2 -9(5) . . . . ?
Ag1 C1 C2 Si2 -162(2) . . . . ?
Si1 C1 C2 Ag1 152(3) . . . . ?
C6 Si2 C2 C1 -130(2) . . . . ?
C7 Si2 C2 C1 -10(2) . . . . ?
C8 Si2 C2 C1 110(2) . . . . ?
C6 Si2 C2 Ag1 69.1(3) . . . . ?
C7 Si2 C2 Ag1 -170.0(2) . . . . ?
C8 Si2 C2 Ag1 -50.4(2) . . . . ?
O1 Ag1 C2 C1 5.1(5) . . . . ?
O2 Ag1 C2 C1 -175.0(2) . . . . ?
O1 Ag1 C2 Si2 -178.1(2) . . . . ?
O2 Ag1 C2 Si2 1.8(3) . . . . ?
C1 Ag1 C2 Si2 176.8(4) . . . . ?
Ag1 O1 C10 C11 3.2(6) . . . . ?
Ag1 O1 C10 C9 -177.3(2) . . . . ?
F1 C9 C10 O1 51.3(5) . . . . ?
F3 C9 C10 O1 173.4(4) . . . . ?
F2 C9 C10 O1 -67.4(5) . . . . ?
F1 C9 C10 C11 -129.1(4) . . . . ?
F3 C9 C10 C11 -7.0(5) . . . . ?
F2 C9 C10 C11 112.2(4) . . . . ?
O1 C10 C11 C12 -4.9(7) . . . . ?
C9 C10 C11 C12 175.5(4) . . . . ?
Ag1 O2 C12 C11 8.4(6) . . . . ?
Ag1 O2 C12 C13 -175.8(3) . . . . ?
C10 C11 C12 O2 -1.8(7) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
O2 C12 C13 F6 35.9(5) . . . . ?
C11 C12 C13 F6 -147.7(4) . . . . ?
O2 C12 C13 F5 157.6(4) . . . . ?
C11 C12 C13 F5 -26.0(6) . . . . ?
O2 C12 C13 F4 -83.5(5) . . . . ?
C11 C12 C13 F4 92.9(5) . . . . ?
