#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207309.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_7207309
loop_
_publ_author_name
'Schaltin, Stijn'
'Brooks, Neil R.'
'Stappers, Linda'
'Van Hecke, Kristof'
'Van Meervelt, Luc'
'Binnemans, Koen'
'Fransaer, Jan'
_publ_section_title
;
 High current density electrodeposition from silver complex ionic liquids.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1706
_journal_page_last               1715
_journal_paper_doi               10.1039/c2cp22987k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C4 H3 Ag F6 N2 O4 S2'
_chemical_formula_sum            'C4 H3 Ag F6 N2 O4 S2'
_chemical_formula_weight         429.07
_chemical_melting_point          363
_chemical_name_common            'acetonitrile silver bistriflimide'
_chemical_name_systematic
;
acetonitrile silver bis(trifluoromethyl)sulfonylimide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6535(3)
_cell_length_b                   18.7315(8)
_cell_length_c                   8.4452(4)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.05
_cell_measurement_theta_min      4.72
_cell_volume                     1194.96(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SMART'
_computing_publication_material
;
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10410
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         5.81
_exptl_absorpt_coefficient_mu    17.758
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0387
_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2073
_reflns_number_total             2277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp22987k.txt
_cod_data_source_block           kb11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207309
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
Ag1 Ag 0.54440(4) 0.268472(15) 0.84433(3) 0.02067(17) Uani 1 1 d .
C1 C 0.0643(5) 0.2054(2) 0.8734(5) 0.0212(8) Uani 1 1 d .
F2 F 0.0019(4) 0.18919(19) 0.7240(3) 0.0382(7) Uani 1 1 d .
F3 F 0.1166(4) 0.27327(13) 0.8801(4) 0.0357(7) Uani 1 1 d .
F4 F -0.0618(3) 0.19712(14) 0.9620(3) 0.0279(6) Uani 1 1 d .
S5 S 0.25299(11) 0.14814(5) 0.95535(10) 0.0140(2) Uani 1 1 d .
O6 O 0.1876(4) 0.07685(15) 0.9425(4) 0.0221(6) Uani 1 1 d .
O7 O 0.3131(4) 0.17829(18) 1.1096(4) 0.0257(6) Uani 1 1 d .
N8 N 0.3967(4) 0.16542(17) 0.8420(4) 0.0166(6) Uani 1 1 d .
S9 S 0.41648(13) 0.11866(5) 0.68646(11) 0.0185(2) Uani 1 1 d .
O10 O 0.5205(5) 0.16096(18) 0.5948(4) 0.0320(7) Uani 1 1 d .
O11 O 0.2586(4) 0.08520(18) 0.6102(4) 0.0266(7) Uani 1 1 d .
C12 C 0.5685(5) 0.0458(2) 0.7648(5) 0.0226(8) Uani 1 1 d .
F13 F 0.6319(5) 0.01649(19) 0.6437(4) 0.0485(9) Uani 1 1 d .
F14 F 0.4825(4) -0.00371(14) 0.8334(4) 0.0375(7) Uani 1 1 d .
F15 F 0.7007(4) 0.06963(15) 0.8698(4) 0.0380(7) Uani 1 1 d .
N16 N 0.7389(5) 0.3459(2) 0.8007(5) 0.0261(8) Uani 1 1 d .
C17 C 0.8400(5) 0.3886(2) 0.7878(5) 0.0202(8) Uani 1 1 d .
C18 C 0.9737(6) 0.4420(2) 0.7708(5) 0.0230(8) Uani 1 1 d .
H18A H 0.9753 0.4508 0.6566 0.035 Uiso 1 1 calc R
H18B H 1.0900 0.4247 0.8218 0.035 Uiso 1 1 calc R
H18C H 0.9457 0.4865 0.8224 0.035 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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
N16 Ag1 N8 160.60(13) . .
N16 Ag1 O10 86.31(13) . 4_566
N8 Ag1 O10 110.78(11) . 4_566
N16 Ag1 O7 90.89(13) . 4_565
N8 Ag1 O7 92.44(11) . 4_565
O10 Ag1 O7 107.58(11) 4_566 4_565
F2 C1 F4 109.4(4) . .
F2 C1 F3 108.8(4) . .
F4 C1 F3 109.2(4) . .
F2 C1 S5 111.7(3) . .
F4 C1 S5 108.6(3) . .
F3 C1 S5 109.1(3) . .
O6 S5 O7 119.93(19) . .
O6 S5 N8 114.23(17) . .
O7 S5 N8 108.29(18) . .
O6 S5 C1 105.80(19) . .
O7 S5 C1 103.3(2) . .
N8 S5 C1 103.29(18) . .
S5 N8 S9 122.8(2) . .
S5 N8 Ag1 124.31(17) . .
S9 N8 Ag1 111.35(17) . .
O11 S9 O10 120.3(2) . .
O11 S9 N8 115.24(18) . .
O10 S9 N8 105.89(19) . .
O11 S9 C12 106.1(2) . .
O10 S9 C12 103.2(2) . .
N8 S9 C12 104.31(19) . .
S9 O10 Ag1 149.5(2) . 4_565
F15 C12 F13 109.0(4) . .
F15 C12 F14 109.0(4) . .
F13 C12 F14 108.5(4) . .
F15 C12 S9 111.4(3) . .
F13 C12 S9 108.6(3) . .
F14 C12 S9 110.2(3) . .
C17 N16 Ag1 175.2(4) . .
N16 C17 C18 178.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N16 2.153(4) .
Ag1 N8 2.236(3) .
Ag1 O10 2.526(3) 4_566
Ag1 O7 2.632(3) 4_565
C1 F2 1.311(5) .
C1 F4 1.322(5) .
C1 F3 1.332(5) .
C1 S5 1.842(4) .
S5 O6 1.424(3) .
S5 O7 1.426(3) .
S5 N8 1.603(3) .
N8 S9 1.606(3) .
S9 O11 1.420(3) .
S9 O10 1.435(3) .
S9 C12 1.845(4) .
O10 Ag1 2.526(3) 4_565
C12 F15 1.311(5) .
C12 F13 1.320(5) .
C12 F14 1.324(6) .
N16 C17 1.130(6) .
C17 C18 1.454(6) .
