#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321216.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_4321216
loop_
_publ_author_name
'Fred B. Stocker'
'Doyle Britton'
'Victor G. Young'
_publ_section_title
;
 Crystal Structures of a Family of Silver Cyanide Complexes of Thiourea
 and Substituted Thioureas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3479
_journal_page_last               3484
_journal_paper_doi               10.1021/ic990859l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C3 H8 Ag N5 S2'
_chemical_formula_weight         286.13
_chemical_name_systematic
;
 silver(I) cyanide/thiourea complex 1/2
;
_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                85.695(3)
_cell_angle_beta                 81.210(4)
_cell_angle_gamma                77.987(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9485(14)
_cell_length_b                   9.431(2)
_cell_length_c                   12.771(2)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     924.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART area detector diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3223
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        'less than 1%'
_diffrn_standards_interval_time  '6 hours'
_diffrn_standards_number         112
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XPREP; Siemens, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0090(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_hydrogen_treatment    'idealized - riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+6.2270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.163
_refine_ls_wR_factor_obs         0.156
_reflns_number_observed          2585
_reflns_number_total             3223
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990859l_2.cif
_cod_data_source_block           (1B)AgCN(tu)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+6.2270P] 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^)+(0.0654P)^2^+6.2270P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321216
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
_atom_site_disorder_group
Ag1 Ag -0.24632(12) 0.86208(8) 0.75630(6) 0.0392(3) Uani 1 d . .
Ag2 Ag 0.23916(11) 0.86778(7) 0.76238(5) 0.0315(3) Uani 1 d . .
C1 C -0.3506(14) 1.0828(10) 0.7237(7) 0.031(2) Uani 1 d . .
N1 N -0.4127(13) 1.2002(9) 0.7101(6) 0.039(2) Uani 1 d . .
C2 C 0.1507(13) 1.0901(10) 0.7980(7) 0.027(2) Uani 1 d . .
N2 N 0.1018(13) 1.2092(9) 0.8162(7) 0.039(2) Uani 1 d . .
S1 S -0.1447(3) 0.6827(3) 0.6093(2) 0.0268(5) Uani 1 d . .
C11 C -0.1534(13) 0.7907(10) 0.4962(7) 0.027(2) Uani 1 d . .
N11 N -0.3001(11) 0.8397(9) 0.4582(6) 0.034(2) Uani 1 d . .
H11A H -0.3009(11) 0.8932(9) 0.3987(6) 0.041 Uiso 1 calc R .
H11B H -0.3976(11) 0.8190(9) 0.4923(6) 0.041 Uiso 1 calc R .
N12 N -0.0096(12) 0.8243(11) 0.4426(7) 0.041(2) Uani 1 d . .
H12A H -0.0141(12) 0.8779(11) 0.3834(7) 0.049 Uiso 1 calc R .
H12B H 0.0905(12) 0.7928(11) 0.4663(7) 0.049 Uiso 1 calc R .
S2 S -0.0275(3) 0.7593(2) 0.8877(2) 0.0228(5) Uani 1 d . .
C21 C 0.0191(12) 0.5752(10) 0.8699(6) 0.021(2) Uani 1 d . .
N21 N -0.0980(11) 0.5064(9) 0.8505(6) 0.029(2) Uani 1 d . .
H21A H -0.0708(11) 0.4122(9) 0.8420(6) 0.035 Uiso 1 calc R .
H21B H -0.2045(11) 0.5541(9) 0.8458(6) 0.035 Uiso 1 calc R .
N22 N 0.1776(11) 0.4993(9) 0.8763(6) 0.031(2) Uani 1 d . .
H22A H 0.2012(11) 0.4052(9) 0.8675(6) 0.037 Uiso 1 calc R .
H22B H 0.2594(11) 0.5430(9) 0.8893(6) 0.037 Uiso 1 calc R .
S3 S 0.3272(3) 0.7558(2) 0.5855(2) 0.0242(5) Uani 1 d . .
C31 C 0.3737(12) 0.5711(10) 0.6202(6) 0.024(2) Uani 1 d . .
N31 N 0.2540(11) 0.4933(9) 0.6239(6) 0.030(2) Uani 1 d . .
H31A H 0.2779(11) 0.3998(9) 0.6408(6) 0.036 Uiso 1 calc R .
H31B H 0.1498(11) 0.5345(9) 0.6094(6) 0.036 Uiso 1 calc R .
N32 N 0.5273(11) 0.5095(9) 0.6417(6) 0.031(2) Uani 1 d . .
H32A H 0.5505(11) 0.4160(9) 0.6586(6) 0.037 Uiso 1 calc R .
H32B H 0.6081(11) 0.5613(9) 0.6394(6) 0.037 Uiso 1 calc R .
S4 S 0.4882(3) 0.7173(3) 0.8674(2) 0.0260(5) Uani 1 d . .
C41 C 0.4447(12) 0.7838(10) 0.9927(7) 0.023(2) Uani 1 d . .
N41 N 0.2852(11) 0.8088(10) 1.0429(6) 0.034(2) Uani 1 d . .
H41A H 0.2638(11) 0.8417(10) 1.1072(6) 0.041 Uiso 1 calc R .
H41B H 0.1996(11) 0.7926(10) 1.0121(6) 0.041 Uiso 1 calc R .
N42 N 0.5704(10) 0.8090(9) 1.0409(6) 0.030(2) Uani 1 d . .
H42A H 0.5464(10) 0.8419(9) 1.1053(6) 0.036 Uiso 1 calc R .
H42B H 0.6782(10) 0.7929(9) 1.0086(6) 0.036 Uiso 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 0.0033 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'
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
_geom_angle_publ_flag
C1 Ag1 S1 121.7(3) . . ?
C1 Ag1 S2 126.7(3) . . ?
S1 Ag1 S2 100.91(8) . . ?
C1 Ag1 S4 110.6(3) . 1_455 ?
S1 Ag1 S4 95.87(8) . 1_455 ?
S2 Ag1 S4 93.62(7) . 1_455 ?
C2 Ag2 S3 129.3(2) . . ?
C2 Ag2 S4 116.5(3) . . ?
S3 Ag2 S4 100.30(8) . . ?
C2 Ag2 S2 97.8(3) . . ?
S3 Ag2 S2 113.28(8) . . ?
S4 Ag2 S2 94.78(7) . . ?
N1 C1 Ag1 176.7(9) . . ?
N2 C2 Ag2 179.2(9) . . ?
C11 S1 Ag1 103.4(3) . . ?
N11 C11 N12 118.1(9) . . ?
N11 C11 S1 121.6(7) . . ?
N12 C11 S1 120.2(8) . . ?
C21 S2 Ag1 103.9(3) . . ?
C21 S2 Ag2 105.6(3) . . ?
Ag1 S2 Ag2 92.49(7) . . ?
N21 C21 N22 118.1(8) . . ?
N21 C21 S2 121.9(7) . . ?
N22 C21 S2 120.0(7) . . ?
C31 S3 Ag2 102.5(3) . . ?
N32 C31 N31 119.7(9) . . ?
N32 C31 S3 120.3(8) . . ?
N31 C31 S3 120.1(7) . . ?
C41 S4 Ag2 105.7(3) . . ?
C41 S4 Ag1 104.9(3) . 1_655 ?
Ag2 S4 Ag1 94.24(7) . 1_655 ?
N41 C41 N42 118.6(8) . . ?
N41 C41 S4 120.4(7) . . ?
N42 C41 S4 121.0(7) . . ?
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 C1 2.110(10) . ?
Ag1 S1 2.547(2) . ?
Ag1 S2 2.594(2) . ?
Ag1 S4 2.885(3) 1_455 ?
Ag2 C2 2.128(9) . ?
Ag2 S3 2.505(2) . ?
Ag2 S4 2.662(2) . ?
Ag2 S2 2.779(2) . ?
C1 N1 1.127(12) . ?
C2 N2 1.139(12) . ?
S1 C11 1.705(9) . ?
C11 N11 1.313(13) . ?
C11 N12 1.324(13) . ?
S2 C21 1.723(9) . ?
C21 N21 1.302(13) . ?
C21 N22 1.325(12) . ?
S3 C31 1.742(9) . ?
C31 N32 1.298(12) . ?
C31 N31 1.311(13) . ?
S4 C41 1.722(9) . ?
S4 Ag1 2.885(3) 1_655 ?
C41 N41 1.313(12) . ?
C41 N42 1.320(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ag1 C1 N1 132.5(165) . . . . ?
S2 Ag1 C1 N1 -90.0(166) . . . . ?
S4 Ag1 C1 N1 21.3(167) 1_455 . . . ?
S3 Ag2 C2 N2 51.0(548) . . . . ?
S4 Ag2 C2 N2 -177.3(1000) . . . . ?
S2 Ag2 C2 N2 -77.9(547) . . . . ?
C1 Ag1 S1 C11 8.8(5) . . . . ?
S2 Ag1 S1 C11 -137.7(4) . . . . ?
S4 Ag1 S1 C11 127.5(4) 1_455 . . . ?
Ag1 S1 C11 N11 -80.4(8) . . . . ?
Ag1 S1 C11 N12 101.4(8) . . . . ?
C1 Ag1 S2 C21 -175.3(4) . . . . ?
S1 Ag1 S2 C21 -31.1(3) . . . . ?
S4 Ag1 S2 C21 65.6(3) 1_455 . . . ?
C1 Ag1 S2 Ag2 -68.5(3) . . . . ?
S1 Ag1 S2 Ag2 75.62(8) . . . . ?
S4 Ag1 S2 Ag2 172.32(7) 1_455 . . . ?
C2 Ag2 S2 C21 179.7(4) . . . . ?
S3 Ag2 S2 C21 40.8(3) . . . . ?
S4 Ag2 S2 C21 -62.6(3) . . . . ?
C2 Ag2 S2 Ag1 74.6(3) . . . . ?
S3 Ag2 S2 Ag1 -64.41(9) . . . . ?
S4 Ag2 S2 Ag1 -167.79(7) . . . . ?
Ag1 S2 C21 N21 -36.0(7) . . . . ?
Ag2 S2 C21 N21 -132.7(6) . . . . ?
Ag1 S2 C21 N22 144.3(6) . . . . ?
Ag2 S2 C21 N22 47.7(7) . . . . ?
C2 Ag2 S3 C31 -177.5(5) . . . . ?
S4 Ag2 S3 C31 45.2(4) . . . . ?
S2 Ag2 S3 C31 -54.6(4) . . . . ?
Ag2 S3 C31 N32 -86.3(7) . . . . ?
Ag2 S3 C31 N31 94.3(7) . . . . ?
C2 Ag2 S4 C41 35.7(4) . . . . ?
S3 Ag2 S4 C41 179.8(3) . . . . ?
S2 Ag2 S4 C41 -65.5(3) . . . . ?
C2 Ag2 S4 Ag1 -71.0(3) . . . 1_655 ?
S3 Ag2 S4 Ag1 73.03(8) . . . 1_655 ?
S2 Ag2 S4 Ag1 -172.24(7) . . . 1_655 ?
Ag2 S4 C41 N41 43.6(8) . . . . ?
Ag1 S4 C41 N41 142.5(7) 1_655 . . . ?
Ag2 S4 C41 N42 -137.2(7) . . . . ?
Ag1 S4 C41 N42 -38.3(8) 1_655 . . . ?
