#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:01:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180219 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/05/7110523.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_7110523
loop_
_publ_author_name
'Guo, Guo-Cong'
'Mak, Thomas C. W.'
_publ_section_title
;
 Unprecedented μ-1,2,3\kS:4,5\kN coordination mode of the thiocyanate
 anion in two new double salts of silver(I), AgSCN·2AgNO3 and
 AgSCN·AgClO4
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              813
_journal_paper_doi               10.1039/a901876j
_journal_year                    1999
_chemical_formula_sum            'C Ag3 N3 O6 S'
_chemical_formula_weight         505.71
_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           SHELXL
_cell_angle_alpha                104.09(1)
_cell_angle_beta                 93.94(4)
_cell_angle_gamma                90.04(3)
_cell_formula_units_Z            2
_cell_length_a                   6.569(5)
_cell_length_b                   7.7320(10)
_cell_length_c                   8.031(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     394.6(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       w
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2829
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.641
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   Psi
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.256
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.241
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0256(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.846
_refine_ls_goodness_of_fit_obs   0.990
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_restrained_S_obs      0.990
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0791
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          1423
_reflns_number_total             2275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901876jsup1.cif
_cod_data_source_block           cc109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1 (No. 2)'
_cod_database_code               7110523
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.45832(6) 0.26962(5) 0.13590(4) 0.03927(10) Uani 1 d .
Ag2 Ag 1.0000 0.0000 0.5000 0.0472(2) Uani 1 d S
Ag3 Ag 0.5000 0.0000 0.5000 0.0494(2) Uani 1 d S
Ag4 Ag 1.02368(7) 0.64368(5) 0.82310(6) 0.06058(14) Uani 1 d .
S1 S 0.7289(2) 0.21464(13) 0.39367(13) 0.0319(3) Uani 1 d .
C1 C 0.7305(7) 0.3885(5) 0.5638(5) 0.0275(10) Uani 1 d .
N1 N 0.7334(6) 0.5083(5) 0.6811(4) 0.0370(10) Uani 1 d .
N2 N 0.3174(6) 0.3220(4) -0.2138(4) 0.0338(10) Uani 1 d .
O1 O 0.2445(6) 0.3159(4) -0.3618(3) 0.0482(10) Uani 1 d .
O2 O 0.4269(5) 0.2013(4) -0.1829(4) 0.0451(9) Uani 1 d .
O3 O 0.2774(5) 0.4518(4) -0.0902(4) 0.0418(9) Uani 1 d .
N3 N 0.8301(6) 0.0624(4) 0.8667(4) 0.0309(9) Uani 1 d .
O4 O 0.7646(6) 0.0535(5) 1.0057(4) 0.0618(11) Uani 1 d .
O5 O 0.9310(6) 0.1923(4) 0.8540(5) 0.0607(12) Uani 1 d .
O6 O 0.7912(6) -0.0635(4) 0.7378(4) 0.0447(9) Uani 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'
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'
S S 0.1246 0.1234 '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
N1 Ag1 O2 124.41(11) 2_666 .
N1 Ag1 S1 95.61(9) 2_666 .
O2 Ag1 S1 138.46(8) . .
N1 Ag1 Ag4 44.12(9) 2_666 2_666
O2 Ag1 Ag4 94.52(8) . 2_666
S1 Ag1 Ag4 124.93(4) . 2_666
O6 Ag2 O6 180.0 2_756 .
O6 Ag2 S1 83.95(9) 2_756 .
O6 Ag2 S1 96.05(9) . .
O6 Ag2 S1 96.05(9) 2_756 2_756
O6 Ag2 S1 83.95(9) . 2_756
S1 Ag2 S1 180.0 . 2_756
O6 Ag2 Ag3 125.84(8) 2_756 .
O6 Ag2 Ag3 54.16(8) . .
S1 Ag2 Ag3 49.84(3) . .
S1 Ag2 Ag3 130.16(3) 2_756 .
O6 Ag2 Ag3 54.16(8) 2_756 1_655
O6 Ag2 Ag3 125.84(8) . 1_655
S1 Ag2 Ag3 130.16(3) . 1_655
S1 Ag2 Ag3 49.84(3) 2_756 1_655
Ag3 Ag2 Ag3 180.0 . 1_655
S1 Ag3 S1 180.0 . 2_656
S1 Ag3 Ag2 127.40(3) . 1_455
S1 Ag3 Ag2 52.60(3) 2_656 1_455
S1 Ag3 Ag2 52.60(3) . .
S1 Ag3 Ag2 127.40(3) 2_656 .
Ag2 Ag3 Ag2 180.0 1_455 .
N1 Ag4 O3 116.40(12) . 1_656
N1 Ag4 O5 126.22(13) . 2_767
O3 Ag4 O5 82.37(10) 1_656 2_767
N1 Ag4 S1 112.63(10) . 2_766
O3 Ag4 S1 96.83(9) 1_656 2_766
O5 Ag4 S1 114.30(9) 2_767 2_766
N1 Ag4 Ag1 47.21(9) . 2_666
O3 Ag4 Ag1 138.98(9) 1_656 2_666
O5 Ag4 Ag1 84.59(9) 2_767 2_666
S1 Ag4 Ag1 123.91(4) 2_766 2_666
C1 S1 Ag3 98.9(2) . .
C1 S1 Ag2 102.22(15) . .
Ag3 S1 Ag2 77.56(5) . .
C1 S1 Ag1 110.04(15) . .
Ag3 S1 Ag1 96.80(5) . .
Ag2 S1 Ag1 147.74(4) . .
C1 S1 Ag4 100.1(2) . 2_766
Ag3 S1 Ag4 160.94(4) . 2_766
Ag2 S1 Ag4 99.21(6) . 2_766
Ag1 S1 Ag4 75.77(5) . 2_766
N1 C1 S1 179.4(4) . .
C1 N1 Ag4 124.0(4) . .
C1 N1 Ag1 147.1(4) . 2_666
Ag4 N1 Ag1 88.68(11) . 2_666
O2 N2 O1 121.2(3) . .
O2 N2 O3 118.8(3) . .
O1 N2 O3 120.0(4) . .
N2 O2 Ag1 103.3(2) . .
N2 O3 Ag4 112.1(2) . 1_454
O5 N3 O4 121.4(4) . .
O5 N3 O6 119.9(4) . .
O4 N3 O6 118.7(4) . .
N3 O5 Ag4 98.8(3) . 2_767
N3 O6 Ag2 106.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.392(4) 2_666
Ag1 O2 2.479(3) .
Ag1 S1 2.7477(15) .
Ag1 Ag4 3.259(2) 2_666
Ag2 O6 2.566(4) 2_756
Ag2 O6 2.566(4) .
Ag2 S1 2.6720(14) .
Ag2 S1 2.6720(14) 2_756
Ag2 Ag3 3.285(2) .
Ag2 Ag3 3.285(2) 1_655
Ag3 S1 2.5706(14) .
Ag3 S1 2.5706(14) 2_656
Ag3 Ag2 3.284(2) 1_455
Ag4 N1 2.269(4) .
Ag4 O3 2.411(3) 1_656
Ag4 O5 2.591(4) 2_767
Ag4 S1 2.861(2) 2_766
Ag4 Ag1 3.259(2) 2_666
S1 C1 1.667(4) .
S1 Ag4 2.861(2) 2_766
C1 N1 1.148(5) .
N1 Ag1 2.392(4) 2_666
N2 O2 1.241(5) .
N2 O1 1.240(4) .
N2 O3 1.270(4) .
O3 Ag4 2.411(3) 1_454
N3 O5 1.232(5) .
N3 O4 1.241(5) .
N3 O6 1.248(4) .
O5 Ag4 2.591(4) 2_767
