#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312687.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_4312687
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            'C28 H20 Ag4 F24 O10'
_chemical_formula_weight         1403.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                109.0870(10)
_cell_angle_beta                 106.2580(10)
_cell_angle_gamma                94.9270(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0252(3)
_cell_length_b                   11.2091(4)
_cell_length_c                   12.5306(5)
_cell_measurement_temperature    161(2)
_cell_volume                     1002.88(7)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0329
_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)+(0.0454P)²+2.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4133
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034649rsi20030909_043442.cif
_cod_data_source_block           dg58
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4312687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.77200(4) -0.18546(3) -0.26922(2) 0.03717(10) Uani 1 1 d . . .
Ag2 Ag 0.79509(3) -0.01112(2) 0.03544(2) 0.02850(10) Uani 1 1 d . . .
O1 O 0.9288(3) -0.1794(2) -0.0758(2) 0.0312(5) Uani 1 1 d . . .
O2 O 1.0552(3) -0.0310(2) 0.1737(2) 0.0340(5) Uani 1 1 d . . .
O3 O 0.5757(3) -0.0895(2) -0.1658(2) 0.0332(5) Uani 1 1 d . . .
O4 O 0.6618(3) 0.1665(2) 0.0292(2) 0.0305(5) Uani 1 1 d . . .
O5 O 0.7216(5) -0.3085(4) -0.4595(3) 0.0643(10) Uani 1 1 d . . .
C1 C 0.9633(5) -0.3953(3) -0.1362(4) 0.0365(8) Uani 1 1 d . . .
C2 C 0.9893(4) -0.2635(3) -0.0383(3) 0.0293(7) Uani 1 1 d . . .
C3 C 1.0714(4) -0.2505(3) 0.0800(3) 0.0298(7) Uani 1 1 d . . .
H3A H 1.1112 -0.3224 0.0957 0.036 Uiso 1 1 calc R . .
C4 C 1.0968(4) -0.1367(3) 0.1753(3) 0.0306(7) Uani 1 1 d . . .
C5 C 1.1833(6) -0.1351(4) 0.3016(4) 0.0428(9) Uani 1 1 d . . .
C6 C 0.3091(5) -0.1294(5) -0.3239(4) 0.0449(9) Uani 1 1 d . . .
C7 C 0.4451(5) -0.0424(4) -0.2017(3) 0.0322(7) Uani 1 1 d . . .
C8 C 0.4060(5) 0.0771(4) -0.1479(3) 0.0315(7) Uani 1 1 d . . .
H8A H 0.2952 0.0948 -0.1844 0.038 Uiso 1 1 calc R . .
C9 C 0.5231(4) 0.1734(3) -0.0414(3) 0.0294(7) Uani 1 1 d . . .
C10 C 0.4807(5) 0.3103(4) -0.0118(4) 0.0402(9) Uani 1 1 d . . .
C11 C 0.7322(14) -0.4474(9) -0.5007(9) 0.061(2) Uiso 0.60 1 d P A 1
H11A H 0.8547 -0.4589 -0.4685 0.073 Uiso 0.60 1 calc PR A 1
H11B H 0.6530 -0.4963 -0.4748 0.073 Uiso 0.60 1 calc PR A 1
C12 C 0.6755(15) -0.4899(10) -0.6301(10) 0.075(3) Uiso 0.60 1 d P A 1
H12A H 0.5528 -0.5401 -0.6655 0.090 Uiso 0.60 1 calc PR A 1
H12B H 0.7539 -0.5448 -0.6619 0.090 Uiso 0.60 1 calc PR A 1
C13 C 0.6859(17) -0.3689(13) -0.6602(11) 0.080(3) Uiso 0.60 1 d P A 1
H13A H 0.5713 -0.3720 -0.7183 0.096 Uiso 0.60 1 calc PR A 1
H13B H 0.7782 -0.3664 -0.6982 0.096 Uiso 0.60 1 calc PR A 1
C14 C 0.7296(15) -0.2444(9) -0.5473(9) 0.059(2) Uiso 0.60 1 d P A 1
H14A H 0.8486 -0.1931 -0.5268 0.071 Uiso 0.60 1 calc PR A 1
H14B H 0.6396 -0.1900 -0.5554 0.071 Uiso 0.60 1 calc PR A 1
C11B C 0.802(2) -0.4107(16) -0.5033(14) 0.068(4) Uiso 0.40 1 d P A 2
H11C H 0.7291 -0.4942 -0.5192 0.081 Uiso 0.40 1 calc PR A 2
H11D H 0.9210 -0.4015 -0.4465 0.081 Uiso 0.40 1 calc PR A 2
C12B C 0.816(3) -0.399(2) -0.6211(18) 0.096(5) Uiso 0.40 1 d PD A 2
H12C H 0.9417 -0.3738 -0.6114 0.115 Uiso 0.40 1 calc PR A 2
H12D H 0.7692 -0.4847 -0.6863 0.115 Uiso 0.40 1 calc PR A 2
C13B C 0.721(4) -0.308(3) -0.655(3) 0.152(12) Uiso 0.40 1 d PD A 2
H13C H 0.6229 -0.3483 -0.7321 0.182 Uiso 0.40 1 calc PR A 2
H13D H 0.7987 -0.2359 -0.6569 0.182 Uiso 0.40 1 calc PR A 2
C14B C 0.658(3) -0.2711(18) -0.5522(16) 0.077(5) Uiso 0.40 1 d P A 2
H14C H 0.6793 -0.1759 -0.5194 0.092 Uiso 0.40 1 calc PR A 2
H14D H 0.5284 -0.3017 -0.5832 0.092 Uiso 0.40 1 calc PR A 2
F1 F 0.7970(4) -0.4571(3) -0.1743(3) 0.0812(11) Uani 1 1 d . . .
F2 F 1.0642(4) -0.4725(2) -0.1022(2) 0.0520(6) Uani 1 1 d . . .
F3 F 1.0007(5) -0.3826(3) -0.2295(2) 0.0610(8) Uani 1 1 d . . .
F4 F 1.0723(5) -0.1102(4) 0.3638(3) 0.0833(11) Uani 1 1 d . . .
F5 F 1.3263(4) -0.0423(3) 0.3614(3) 0.0681(8) Uani 1 1 d . . .
F6 F 1.2317(5) -0.2438(3) 0.3052(3) 0.0735(10) Uani 1 1 d . . .
F7 F 0.1831(5) -0.1962(5) -0.3103(3) 0.1101(17) Uani 1 1 d . . .
F8 F 0.3790(5) -0.1999(4) -0.3945(3) 0.1068(16) Uani 1 1 d . . .
F9 F 0.2202(7) -0.0630(4) -0.3822(3) 0.1192(19) Uani 1 1 d . . .
F10 F 0.5248(5) 0.3724(3) 0.1035(3) 0.0849(12) Uani 1 1 d . . .
F11 F 0.3122(3) 0.3119(2) -0.0604(3) 0.0544(7) Uani 1 1 d . . .
F12 F 0.5719(4) 0.3779(3) -0.0537(4) 0.0710(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'
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
O5 Ag1 O1 138.65(11) . . ?
O5 Ag1 O2 124.13(13) . 2_755 ?
O1 Ag1 O2 77.64(8) . 2_755 ?
O5 Ag1 O3 131.48(12) . . ?
O1 Ag1 O3 81.43(8) . . ?
O2 Ag1 O3 82.59(9) 2_755 . ?
O4 Ag2 O2 131.94(9) . . ?
O4 Ag2 O3 76.21(8) . . ?
O2 Ag2 O3 149.96(8) . . ?
O4 Ag2 O1 143.64(8) . . ?
O2 Ag2 O1 71.61(8) . . ?
O3 Ag2 O1 78.66(8) . . ?
O4 Ag2 C8 91.83(10) . 2_655 ?
O2 Ag2 C8 91.65(10) . 2_655 ?
O3 Ag2 C8 98.45(10) . 2_655 ?
O1 Ag2 C8 117.68(10) . 2_655 ?
C2 O1 Ag1 132.7(2) . . ?
C2 O1 Ag2 123.5(2) . . ?
Ag1 O1 Ag2 96.54(8) . . ?
C4 O2 Ag2 124.6(2) . . ?
C4 O2 Ag1 130.7(2) . 2_755 ?
Ag2 O2 Ag1 103.61(9) . 2_755 ?
C7 O3 Ag1 129.4(2) . . ?
C7 O3 Ag2 127.3(2) . . ?
Ag1 O3 Ag2 95.90(9) . . ?
C9 O4 Ag2 130.7(2) . . ?
C14B O5 C11B 104.5(11) . . ?
C14B O5 C11 111.5(9) . . ?
C11B O5 C11 27.2(7) . . ?
C14B O5 C14 23.3(8) . . ?
C11B O5 C14 97.7(8) . . ?
C11 O5 C14 114.9(6) . . ?
C14B O5 Ag1 124.2(8) . . ?
C11B O5 Ag1 127.5(7) . . ?
C11 O5 Ag1 123.9(4) . . ?
C14 O5 Ag1 118.8(4) . . ?
F2 C1 F1 106.9(3) . . ?
F2 C1 F3 106.0(3) . . ?
F1 C1 F3 107.9(4) . . ?
F2 C1 C2 114.4(3) . . ?
F1 C1 C2 110.5(3) . . ?
F3 C1 C2 110.9(3) . . ?
O1 C2 C3 127.6(3) . . ?
O1 C2 C1 114.6(3) . . ?
C3 C2 C1 117.7(3) . . ?
C4 C3 C2 122.4(3) . . ?
O2 C4 C3 128.7(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 117.7(3) . . ?
F6 C5 F5 107.0(4) . . ?
F6 C5 F4 107.3(4) . . ?
F5 C5 F4 106.3(4) . . ?
F6 C5 C4 114.5(3) . . ?
F5 C5 C4 111.3(3) . . ?
F4 C5 C4 110.1(3) . . ?
F8 C6 F7 111.8(5) . . ?
F8 C6 F9 105.9(4) . . ?
F7 C6 F9 101.3(5) . . ?
F8 C6 C7 113.3(3) . . ?
F7 C6 C7 111.1(4) . . ?
F9 C6 C7 112.7(4) . . ?
O3 C7 C8 129.3(3) . . ?
O3 C7 C6 114.8(3) . . ?
C8 C7 C6 115.8(3) . . ?
C7 C8 C9 123.4(3) . . ?
C7 C8 Ag2 99.6(2) . 2_655 ?
C9 C8 Ag2 92.6(2) . 2_655 ?
O4 C9 C8 129.5(3) . . ?
O4 C9 C10 114.2(3) . . ?
C8 C9 C10 116.2(3) . . ?
F10 C10 F11 107.7(4) . . ?
F10 C10 F12 107.4(4) . . ?
F11 C10 F12 106.1(3) . . ?
F10 C10 C9 111.7(3) . . ?
F11 C10 C9 113.8(3) . . ?
F12 C10 C9 109.6(3) . . ?
C12 C11 O5 104.7(8) . . ?
C11 C12 C13 106.7(9) . . ?
C12 C13 C14 112.0(10) . . ?
O5 C14 C13 97.5(8) . . ?
O5 C11B C12B 103.0(13) . . ?
C13B C12B C11B 114(2) . . ?
C12B C13B C14B 95(2) . . ?
O5 C14B C13B 121.7(17) . . ?
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 O5 2.228(3) . ?
Ag1 O1 2.373(2) . ?
Ag1 O2 2.416(3) 2_755 ?
Ag1 O3 2.416(2) . ?
Ag2 O4 2.352(2) . ?
Ag2 O2 2.391(2) . ?
Ag2 O3 2.456(2) . ?
Ag2 O1 2.474(2) . ?
Ag2 C8 2.624(3) 2_655 ?
O1 C2 1.258(4) . ?
O2 C4 1.263(4) . ?
O2 Ag1 2.416(3) 2_755 ?
O3 C7 1.251(4) . ?
O4 C9 1.239(4) . ?
O5 C14B 1.345(18) . ?
O5 C11B 1.396(16) . ?
O5 C11 1.490(10) . ?
O5 C14 1.510(11) . ?
C1 F2 1.324(4) . ?
C1 F1 1.325(5) . ?
C1 F3 1.333(5) . ?
C1 C2 1.533(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.534(5) . ?
C5 F6 1.321(5) . ?
C5 F5 1.328(5) . ?
C5 F4 1.329(5) . ?
C6 F8 1.272(5) . ?
C6 F7 1.289(6) . ?
C6 F9 1.324(6) . ?
C6 C7 1.547(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.418(5) . ?
C8 Ag2 2.624(3) 2_655 ?
C9 C10 1.547(5) . ?
C10 F10 1.308(5) . ?
C10 F11 1.323(4) . ?
C10 F12 1.329(5) . ?
C11 C12 1.453(14) . ?
C12 C13 1.524(17) . ?
C13 C14 1.555(16) . ?
C11B C12B 1.55(2) . ?
C12B C13B 1.43(2) . ?
C13B C14B 1.46(4) . ?
