#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179444 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334180.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_4334180
loop_
_publ_author_name
'T. Stanley Cameron'
'Andreas Decken'
'Ingo Krossing'
'Jack Passmore'
'J. Mikko Rautiainen'
'Xinping Wang'
'Xiaoqing Zeng'
_publ_contact_author_address
;
 Department of Chemistry, University of New Brunswick, Fredericton, 
 New Brunswick, E3B 5A3, Canada
;
_publ_contact_author_email       passmore.at.unb.ca
_publ_contact_author_fax         1-506-453-4981
_publ_contact_author_name        'Jack Passmore'
_publ_contact_author_phone       1-506-453-4821
_publ_section_title
;
 Reactions of a Cyclodimethylsiloxane (Me2SiO)6 with Silver Salts of
 Weakly Coordinating Anions; Crystal Structures of [Ag(Me2SiO)6][Al] ([Al]
 = [FAl{OC(CF3)3}3], [Al{OC(CF3)3}4]) and Their Comparison with
 [Ag(18-Crown-6)]2[SbF6]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3113
_journal_page_last               3126
_journal_paper_doi               10.1021/ic3025793
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C12 H24 Ag O6, F6 Sb'
_chemical_formula_sum            'C12 H24 Ag F6 O6 Sb'
_chemical_formula_weight         607.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXL-97
_cell_angle_alpha                105.639(2)
_cell_angle_beta                 91.602(2)
_cell_angle_gamma                106.652(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1671(15)
_cell_length_b                   9.6508(16)
_cell_length_c                   11.996(2)
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.30
_cell_volume                     972.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              K760
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.6374
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             592
_exptl_crystal_recrystallization_method 'Et2O, SO2'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0243
_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)+(0.0342P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3799
_reflns_number_total             4222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic3025793_si_002_1.cif
_cod_data_source_block           Ag18c6_SbF6_CCDC_902386
_cod_database_code               4334180
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
Ag1 Ag 0.58334(2) 0.66637(2) 0.165319(17) 0.03004(7) Uani 1 1 d .
O1 O 0.4793(2) 0.7980(2) 0.03151(17) 0.0322(4) Uani 1 1 d .
C2 C 0.3579(3) 0.8579(3) 0.0697(3) 0.0391(6) Uani 1 1 d .
H2A H 0.2582 0.7776 0.0443 0.047 Uiso 1 1 calc R
H2B H 0.3573 0.9398 0.0348 0.047 Uiso 1 1 calc R
C3 C 0.3805(3) 0.9181(3) 0.1992(3) 0.0417(7) Uani 1 1 d .
H3A H 0.4830 0.9937 0.2254 0.050 Uiso 1 1 calc R
H3B H 0.3019 0.9674 0.2267 0.050 Uiso 1 1 calc R
O4 O 0.3675(2) 0.7934(2) 0.24479(18) 0.0367(4) Uani 1 1 d .
C5 C 0.3707(4) 0.8350(4) 0.3685(3) 0.0512(8) Uani 1 1 d .
H5A H 0.2904 0.8834 0.3925 0.061 Uiso 1 1 calc R
H5B H 0.4716 0.9076 0.4054 0.061 Uiso 1 1 calc R
C6 C 0.3430(4) 0.6950(4) 0.4060(3) 0.0480(8) Uani 1 1 d .
H6A H 0.3374 0.7206 0.4911 0.058 Uiso 1 1 calc R
H6B H 0.2432 0.6224 0.3669 0.058 Uiso 1 1 calc R
O7 O 0.4607(2) 0.6249(3) 0.37900(17) 0.0426(5) Uani 1 1 d .
C8 C 0.5911(4) 0.6884(5) 0.4649(3) 0.0597(10) Uani 1 1 d .
H8A H 0.5615 0.6729 0.5404 0.072 Uiso 1 1 calc R
H8B H 0.6335 0.7983 0.4757 0.072 Uiso 1 1 calc R
C9 C 0.7075(4) 0.6121(5) 0.4240(3) 0.0596(10) Uani 1 1 d .
H9A H 0.7933 0.6426 0.4863 0.071 Uiso 1 1 calc R
H9B H 0.6611 0.5011 0.4029 0.071 Uiso 1 1 calc R
O10 O 0.7617(2) 0.6562(3) 0.32486(19) 0.0425(5) Uani 1 1 d .
C11 C 0.8956(3) 0.6150(4) 0.2939(3) 0.0472(7) Uani 1 1 d .
H11A H 0.8709 0.5036 0.2676 0.057 Uiso 1 1 calc R
H11B H 0.9748 0.6553 0.3620 0.057 Uiso 1 1 calc R
C12 C 0.9531(3) 0.6796(3) 0.1982(3) 0.0418(7) Uani 1 1 d .
H12A H 0.9730 0.7905 0.2231 0.050 Uiso 1 1 calc R
H12B H 1.0500 0.6585 0.1776 0.050 Uiso 1 1 calc R
O13 O 0.8385(2) 0.6111(2) 0.09998(19) 0.0377(4) Uani 1 1 d .
C14 C 0.8862(3) 0.6621(3) 0.0018(3) 0.0421(7) Uani 1 1 d .
H14A H 0.9894 0.6533 -0.0131 0.051 Uiso 1 1 calc R
H14B H 0.8905 0.7692 0.0163 0.051 Uiso 1 1 calc R
C15 C 0.7711(3) 0.5643(3) -0.1009(3) 0.0408(7) Uani 1 1 d .
H15A H 0.8061 0.5906 -0.1719 0.049 Uiso 1 1 calc R
H15B H 0.7646 0.4572 -0.1117 0.049 Uiso 1 1 calc R
O16 O 0.6219(2) 0.5815(2) -0.08662(17) 0.0324(4) Uani 1 1 d .
C17 C 0.6012(4) 0.7007(3) -0.1295(3) 0.0417(7) Uani 1 1 d .
H17A H 0.5949 0.6707 -0.2156 0.050 Uiso 1 1 calc R
H17B H 0.6892 0.7933 -0.0982 0.050 Uiso 1 1 calc R
C18 C 0.4571(3) 0.7302(3) -0.0916(3) 0.0392(6) Uani 1 1 d .
H18A H 0.4305 0.7986 -0.1315 0.047 Uiso 1 1 calc R
H18B H 0.3719 0.6342 -0.1121 0.047 Uiso 1 1 calc R
Sb1 Sb 0.903895(19) 0.14240(2) 0.288598(16) 0.03321(7) Uani 1 1 d .
F1 F 1.0342(3) 0.3410(2) 0.3399(3) 0.0765(7) Uani 1 1 d .
F2 F 0.7750(2) -0.0549(2) 0.2326(3) 0.0732(7) Uani 1 1 d .
F3 F 0.9014(3) 0.1335(4) 0.4404(2) 0.0823(8) Uani 1 1 d .
F4 F 1.0747(2) 0.0768(3) 0.2736(3) 0.0813(8) Uani 1 1 d .
F5 F 0.9008(3) 0.1588(4) 0.1380(2) 0.0966(10) Uani 1 1 d .
F6 F 0.7310(2) 0.2111(3) 0.3044(2) 0.0606(5) 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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 '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
O16 Ag1 O10 110.67(7) 2_665 .
C2 O1 C18 111.2(2) . .
O1 C2 C3 109.2(2) . .
O1 C2 H2A 109.8 . .
C3 C2 H2A 109.8 . .
O1 C2 H2B 109.8 . .
C3 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
O4 C3 C2 107.4(2) . .
O4 C3 H3A 110.2 . .
C2 C3 H3A 110.2 . .
O4 C3 H3B 110.2 . .
C2 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
C5 O4 C3 112.4(2) . .
O4 C5 C6 108.1(2) . .
O4 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
O4 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
O7 C6 C5 112.3(3) . .
O7 C6 H6A 109.1 . .
C5 C6 H6A 109.1 . .
O7 C6 H6B 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C8 O7 C6 113.2(3) . .
O7 C8 C9 108.0(3) . .
O7 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O7 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O10 C9 C8 107.5(3) . .
O10 C9 H9A 110.2 . .
C8 C9 H9A 110.2 . .
O10 C9 H9B 110.2 . .
C8 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C9 O10 C11 111.7(2) . .
C9 O10 Ag1 122.20(17) . .
C11 O10 Ag1 118.29(18) . .
O10 C11 C12 107.9(2) . .
O10 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
O10 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
O13 C12 C11 107.8(2) . .
O13 C12 H12A 110.1 . .
C11 C12 H12A 110.1 . .
O13 C12 H12B 110.1 . .
C11 C12 H12B 110.1 . .
H12A C12 H12B 108.5 . .
C14 O13 C12 111.9(2) . .
O13 C14 C15 107.2(2) . .
O13 C14 H14A 110.3 . .
C15 C14 H14A 110.3 . .
O13 C14 H14B 110.3 . .
C15 C14 H14B 110.3 . .
H14A C14 H14B 108.5 . .
O16 C15 C14 112.2(2) . .
O16 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
O16 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 O16 C17 112.1(2) . .
C15 O16 Ag1 111.11(16) . 2_665
C17 O16 Ag1 114.52(16) . 2_665
O16 C17 C18 108.5(2) . .
O16 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
O16 C17 H17B 110.0 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.4 . .
O1 C18 C17 108.7(2) . .
O1 C18 H18A 110.0 . .
C17 C18 H18A 110.0 . .
O1 C18 H18B 110.0 . .
C17 C18 H18B 110.0 . .
H18A C18 H18B 108.3 . .
F4 Sb1 F3 90.81(13) . .
F4 Sb1 F5 91.94(14) . .
F3 Sb1 F5 176.98(14) . .
F4 Sb1 F2 91.13(10) . .
F3 Sb1 F2 91.59(14) . .
F5 Sb1 F2 89.59(14) . .
F4 Sb1 F1 88.68(11) . .
F3 Sb1 F1 90.29(13) . .
F5 Sb1 F1 88.54(14) . .
F2 Sb1 F1 178.11(13) . .
F4 Sb1 F6 179.46(10) . .
F3 Sb1 F6 89.21(11) . .
F5 Sb1 F6 88.03(13) . .
F2 Sb1 F6 89.41(10) . .
F1 Sb1 F6 90.78(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O16 2.5012(18) 2_665
Ag1 O10 2.522(2) .
O1 C2 1.426(3) .
O1 C18 1.427(3) .
C2 C3 1.491(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O4 1.427(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O4 C5 1.426(4) .
C5 C6 1.493(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O7 1.431(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
O7 C8 1.427(4) .
C8 C9 1.485(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O10 1.424(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O10 C11 1.424(4) .
C11 C12 1.489(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O13 1.429(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
O13 C14 1.428(4) .
C14 C15 1.500(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O16 1.434(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O16 C17 1.436(3) .
O16 Ag1 2.5012(18) 2_665
C17 C18 1.487(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
Sb1 F4 1.846(2) .
Sb1 F3 1.847(2) .
Sb1 F5 1.856(2) .
Sb1 F2 1.858(2) .
Sb1 F1 1.868(2) .
Sb1 F6 1.8810(19) .
