#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180224 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/10/7111008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111008
loop_
_publ_author_name
'Wang, Quan-Ming'
'Mak, Thomas C. W.'
_publ_section_title
;
 Novel layer-type triple salts of silver(i),
 AgCN·AgF·4AgCF3CO2·2L (L = MeCN or H2O)
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1435
_journal_paper_doi               10.1039/b003821k
_journal_year                    2000
_chemical_formula_sum            'C9 H4 Ag6 F13 N O10'
_chemical_formula_weight         1180.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.002(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4455(17)
_cell_length_b                   9.9378(7)
_cell_length_c                   9.8962(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17536
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    5.149
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00121(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                3986
_reflns_number_total             6532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003821ksup1.cif
_cod_data_source_block           N14
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111008
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 0.25001(2) 0.56533(5) 0.11238(4) 0.04290(14) Uani 1 1 d .
Ag2 Ag 0.24998(3) 0.73886(4) -0.18121(5) 0.04294(15) Uani 1 1 d .
Ag3 Ag 0.25005(2) 0.44828(4) -0.36266(4) 0.03929(13) Uani 1 1 d .
Ag4 Ag 0.25002(3) 0.26440(4) -0.06404(5) 0.03988(14) Uani 1 1 d .
Ag5 Ag 0.36029(2) 0.50184(5) -0.12074(5) 0.04073(13) Uani 1 1 d .
Ag6 Ag 0.13969(2) 0.50186(5) -0.12080(5) 0.04089(13) Uani 1 1 d .
F1 F 0.24990(15) 0.5079(3) -0.1210(3) 0.0323(7) Uani 1 1 d .
C1 C 0.2500(4) 0.5421(5) 0.3317(6) 0.0436(17) Uani 1 1 d .
N1 N 0.2503(3) 0.4619(6) 0.4094(5) 0.0614(18) Uani 1 1 d .
O11 O 0.3304(2) 0.7009(5) 0.0178(4) 0.0457(11) Uani 1 1 d .
O12 O 0.3295(2) 0.8590(4) 0.1802(4) 0.0450(11) Uani 1 1 d .
C11 C 0.3516(3) 0.7921(6) 0.0871(5) 0.0332(13) Uani 1 1 d .
C12 C 0.4129(3) 0.8295(5) 0.0532(5) 0.0525(18) Uani 1 1 d D
F11 F 0.4277(3) 0.8010(9) -0.0718(6) 0.138(3) Uani 1 1 d D
F12 F 0.4251(3) 0.9577(5) 0.0707(7) 0.118(2) Uani 1 1 d D
F13 F 0.4491(3) 0.7664(9) 0.1329(8) 0.146(3) Uani 1 1 d D
O21 O 0.3259(2) 0.3068(4) -0.2681(4) 0.0432(10) Uani 1 1 d .
O22 O 0.3259(2) 0.1443(4) -0.4245(4) 0.0436(10) Uani 1 1 d .
C21 C 0.3453(3) 0.2065(6) -0.3259(5) 0.0344(13) Uani 1 1 d .
C22 C 0.4017(4) 0.1536(6) -0.2704(6) 0.071(2) Uani 1 1 d D
F21 F 0.4072(3) 0.1741(7) -0.1400(5) 0.116(2) Uani 1 1 d D
F22 F 0.4095(3) 0.0235(5) -0.2924(6) 0.114(2) Uani 1 1 d D
F23 F 0.4452(3) 0.2171(8) -0.3270(8) 0.135(3) Uani 1 1 d D
O31 O 0.1703(2) 0.6412(4) -0.3199(4) 0.0457(11) Uani 1 1 d .
O32 O 0.1697(2) 0.7998(5) -0.4813(4) 0.0465(11) Uani 1 1 d .
C31 C 0.1481(3) 0.7068(6) -0.4127(6) 0.0333(12) Uani 1 1 d .
C32 C 0.0866(3) 0.6701(5) -0.4469(5) 0.0558(19) Uani 1 1 d D
F31 F 0.0752(3) 0.5414(5) -0.4293(7) 0.119(2) Uani 1 1 d D
F32 F 0.0720(3) 0.6974(9) -0.5721(6) 0.147(3) Uani 1 1 d D
F33 F 0.0505(3) 0.7329(9) -0.3664(8) 0.147(3) Uani 1 1 d D
O41 O 0.1738(2) 0.3554(4) 0.0746(4) 0.0443(11) Uani 1 1 d .
O42 O 0.1743(2) 0.1932(4) 0.2318(4) 0.0453(11) Uani 1 1 d .
C41 C 0.1547(3) 0.2943(6) 0.1748(5) 0.0324(12) Uani 1 1 d .
C42 C 0.0984(4) 0.3465(6) 0.2292(6) 0.070(2) Uani 1 1 d D
F41 F 0.0545(3) 0.2843(9) 0.1727(8) 0.135(3) Uani 1 1 d D
F42 F 0.0913(3) 0.4770(5) 0.2080(6) 0.116(3) Uani 1 1 d D
F43 F 0.0925(3) 0.3262(6) 0.3595(5) 0.111(2) Uani 1 1 d D
O1W O 0.4610(3) 0.4731(7) -0.1183(7) 0.092(2) Uani 1 1 d .
O2W O 0.0394(3) 0.4721(8) -0.1179(7) 0.092(2) 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'
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'
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
C1 Ag1 F1 160.04(15) . .
C1 Ag1 O32 115.3(2) . 4_576
F1 Ag1 O32 76.52(12) . 4_576
C1 Ag1 O11 115.4(2) . .
F1 Ag1 O11 76.50(12) . .
O32 Ag1 O11 98.09(15) 4_576 .
C1 Ag1 Ag2 49.68(14) . 4_576
F1 Ag1 Ag2 150.27(7) . 4_576
O32 Ag1 Ag2 84.16(9) 4_576 4_576
O11 Ag1 Ag2 84.23(9) . 4_576
C1 Ag1 Ag2 155.38(14) . .
F1 Ag1 Ag2 44.58(6) . .
O32 Ag1 Ag2 53.50(11) 4_576 .
O11 Ag1 Ag2 53.32(10) . .
Ag2 Ag1 Ag2 105.698(15) 4_576 .
C1 Ag2 F1 162.09(16) 4_575 .
C1 Ag2 O12 114.7(2) 4_575 4_575
F1 Ag2 O12 76.29(12) . 4_575
C1 Ag2 O31 114.7(2) 4_575 .
F1 Ag2 O31 76.28(12) . .
O12 Ag2 O31 95.97(15) 4_575 .
C1 Ag2 Ag1 49.74(15) 4_575 4_575
F1 Ag2 Ag1 148.17(7) . 4_575
O12 Ag2 Ag1 82.62(9) 4_575 4_575
O31 Ag2 Ag1 82.59(9) . 4_575
C1 Ag2 Ag1 117.34(15) 4_575 .
F1 Ag2 Ag1 44.75(7) . .
O12 Ag2 Ag1 105.78(9) 4_575 .
O31 Ag2 Ag1 105.82(9) . .
Ag1 Ag2 Ag1 167.081(19) 4_575 .
N1 Ag3 O42 114.7(2) 1_554 4_565
N1 Ag3 O21 114.4(2) 1_554 .
O42 Ag3 O21 92.93(15) 4_565 .
N1 Ag3 F1 162.67(15) 1_554 .
O42 Ag3 F1 76.50(12) 4_565 .
O21 Ag3 F1 76.61(12) . .
N1 Ag3 Ag4 50.11(14) 1_554 4_565
O42 Ag3 Ag4 81.04(9) 4_565 4_565
O21 Ag3 Ag4 81.08(9) . 4_565
F1 Ag3 Ag4 147.23(6) . 4_565
N1 Ag4 O22 115.8(2) 4_565 4_566
N1 Ag4 O41 116.0(2) 4_565 .
O22 Ag4 O41 94.50(15) 4_566 .
N1 Ag4 F1 160.22(14) 4_565 .
O22 Ag4 F1 76.45(12) 4_566 .
O41 Ag4 F1 76.38(12) . .
N1 Ag4 Ag3 49.99(13) 4_565 4_566
O22 Ag4 Ag3 83.20(10) 4_566 4_566
O41 Ag4 Ag3 83.31(10) . 4_566
F1 Ag4 Ag3 149.79(7) . 4_566
O1W Ag5 O11 111.5(2) . .
O1W Ag5 O12 111.0(2) . 4_575
O11 Ag5 O12 85.09(14) . 4_575
O1W Ag5 O22 103.7(2) . 4_566
O11 Ag5 O22 86.80(14) . 4_566
O12 Ag5 O22 144.86(15) 4_575 4_566
O1W Ag5 O21 103.2(2) . .
O11 Ag5 O21 145.29(15) . .
O12 Ag5 O21 83.08(14) 4_575 .
O22 Ag5 O21 84.43(14) 4_566 .
O2W Ag6 O32 111.7(2) . 4_576
O2W Ag6 O31 111.2(2) . .
O32 Ag6 O31 85.31(14) 4_576 .
O2W Ag6 O41 103.3(2) . .
O32 Ag6 O41 86.75(14) 4_576 .
O31 Ag6 O41 145.06(15) . .
O2W Ag6 O42 103.1(2) . 4_565
O32 Ag6 O42 145.17(15) 4_576 4_565
O31 Ag6 O42 83.10(14) . 4_565
O41 Ag6 O42 84.29(14) . 4_565
Ag2 F1 Ag1 90.67(9) . .
Ag2 F1 Ag3 89.35(9) . .
Ag1 F1 Ag3 179.85(18) . .
Ag2 F1 Ag4 178.55(13) . .
Ag1 F1 Ag4 90.78(9) . .
Ag3 F1 Ag4 89.20(9) . .
N1 C1 Ag2 139.4(5) . 4_576
N1 C1 Ag1 140.0(5) . .
Ag2 C1 Ag1 80.57(18) 4_576 .
C1 N1 Ag3 137.4(5) . 1_556
C1 N1 Ag4 142.7(5) . 4_566
Ag3 N1 Ag4 79.90(18) 1_556 4_566
C11 O11 Ag1 119.3(4) . .
C11 O11 Ag5 140.0(4) . .
Ag1 O11 Ag5 89.46(15) . .
C11 O12 Ag2 120.3(4) . 4_576
C11 O12 Ag5 138.8(4) . 4_576
Ag2 O12 Ag5 89.88(13) 4_576 4_576
O11 C11 O12 129.0(6) . .
O11 C11 C12 115.8(5) . .
O12 C11 C12 115.1(5) . .
F11 C12 F13 106.9(7) . .
F11 C12 F12 105.9(6) . .
F13 C12 F12 103.9(7) . .
F11 C12 C11 113.9(5) . .
F13 C12 C11 111.1(5) . .
F12 C12 C11 114.4(5) . .
C21 O21 Ag3 123.5(4) . .
C21 O21 Ag5 139.5(4) . .
Ag3 O21 Ag5 90.66(14) . .
C21 O22 Ag4 122.0(4) . 4_565
C21 O22 Ag5 139.9(4) . 4_565
Ag4 O22 Ag5 90.65(13) 4_565 4_565
O21 C21 O22 129.1(6) . .
O21 C21 C22 115.5(5) . .
O22 C21 C22 115.4(5) . .
F21 C22 F22 107.5(6) . .
F21 C22 F23 105.4(7) . .
F22 C22 F23 106.8(7) . .
F21 C22 C21 112.7(6) . .
F22 C22 C21 113.4(6) . .
F23 C22 C21 110.6(6) . .
C31 O31 Ag2 120.9(4) . .
C31 O31 Ag6 138.6(4) . .
Ag2 O31 Ag6 89.84(13) . .
C31 O32 Ag1 120.0(4) . 4_575
C31 O32 Ag6 139.9(4) . 4_575
Ag1 O32 Ag6 89.66(14) 4_575 4_575
O31 C31 O32 128.3(6) . .
O31 C31 C32 115.8(5) . .
O32 C31 C32 116.0(5) . .
F32 C32 F31 105.8(6) . .
F32 C32 F33 107.7(7) . .
F31 C32 F33 104.5(7) . .
F32 C32 C31 113.9(6) . .
F31 C32 C31 113.2(5) . .
F33 C32 C31 111.1(5) . .
C41 O41 Ag4 122.2(4) . .
C41 O41 Ag6 140.3(4) . .
Ag4 O41 Ag6 90.86(13) . .
C41 O42 Ag3 124.0(4) . 4_566
C41 O42 Ag6 139.1(4) . 4_566
Ag3 O42 Ag6 90.73(14) 4_566 4_566
O42 C41 O41 128.6(6) . .
O42 C41 C42 115.9(5) . .
O41 C41 C42 115.3(5) . .
F43 C42 F42 107.0(6) . .
F43 C42 F41 105.1(7) . .
F42 C42 F41 106.9(7) . .
F43 C42 C41 112.8(6) . .
F42 C42 C41 112.9(6) . .
F41 C42 C41 111.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.183(6) .
Ag1 F1 2.379(3) .
Ag1 O32 2.490(5) 4_576
Ag1 O11 2.498(5) .
Ag1 Ag2 2.8213(6) 4_576
Ag1 Ag2 3.3786(6) .
Ag2 C1 2.181(5) 4_575
Ag2 F1 2.371(3) .
Ag2 O12 2.511(4) 4_575
Ag2 O31 2.512(4) .
Ag2 Ag1 2.8213(6) 4_575
Ag3 N1 2.260(5) 1_554
Ag3 O42 2.451(4) 4_565
Ag3 O21 2.453(4) .
Ag3 F1 2.464(3) .
Ag3 Ag4 2.9050(6) 4_565
Ag4 N1 2.264(6) 4_565
Ag4 O22 2.428(4) 4_566
Ag4 O41 2.428(4) .
Ag4 F1 2.484(3) .
Ag4 Ag3 2.9050(6) 4_566
Ag5 O1W 2.378(6) .
Ag5 O11 2.507(4) .
Ag5 O12 2.513(4) 4_575
Ag5 O22 2.556(4) 4_566
Ag5 O21 2.556(4) .
Ag6 O2W 2.371(6) .
Ag6 O32 2.507(4) 4_576
Ag6 O31 2.513(4) .
Ag6 O41 2.549(4) .
Ag6 O42 2.558(4) 4_565
C1 N1 1.108(8) .
C1 Ag2 2.181(5) 4_576
N1 Ag3 2.260(5) 1_556
N1 Ag4 2.264(6) 4_566
O11 C11 1.241(7) .
O12 C11 1.248(7) .
O12 Ag2 2.511(4) 4_576
O12 Ag5 2.513(4) 4_576
C11 C12 1.521(9) .
C12 F11 1.316(4) .
C12 F13 1.317(5) .
C12 F12 1.317(4) .
O21 C21 1.236(7) .
O22 C21 1.242(7) .
O22 Ag4 2.428(4) 4_565
O22 Ag5 2.556(4) 4_565
C21 C22 1.526(10) .
C22 F21 1.313(4) .
C22 F22 1.323(4) .
C22 F23 1.324(5) .
O31 C31 1.241(7) .
O32 C31 1.253(7) .
O32 Ag1 2.490(5) 4_575
O32 Ag6 2.507(4) 4_575
C31 C32 1.526(9) .
C32 F32 1.314(4) .
C32 F31 1.317(4) .
C32 F33 1.319(5) .
O41 C41 1.246(7) .
O42 C41 1.241(7) .
O42 Ag3 2.451(4) 4_566
O42 Ag6 2.558(4) 4_566
C41 C42 1.517(9) .
C42 F43 1.313(4) .
C42 F42 1.324(4) .
C42 F41 1.325(5) .
