#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2005279
loop_
_publ_author_name
'Pakawatchai, C.'
'Sivakumar, K.'
'Fun, H.-K.'
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I) Perchlorate
 and Tris(<i>N</i>,<i>N</i>'-dimethylthiourea-<i>S</i>)silver(I)
 Perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1954
_journal_page_last               1957
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag (C3 H8 N2 S)3] Cl O4'
_chemical_formula_sum            'C9 H24 Ag Cl N6 O4 S3'
_chemical_formula_weight         519.84
_chemical_name_systematic
;
Tris(N,N'-dimethylthiourea)silver(I) Perchlorate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.960(10)
_cell_angle_beta                 105.680(10)
_cell_angle_gamma                95.150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8870(10)
_cell_length_b                   10.0960(10)
_cell_length_c                   10.6870(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1021.99(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5486
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.0479(17)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0419P)^2^ + 0.5561P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          4219
_reflns_number_total             4675
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    mu1251.cif
_[local]_cod_data_source_block   2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1022.0(2)
_cod_database_code               2005279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag 0.04560(14) 0.0579(2) 0.05151(14) -0.00466(9) 0.02109(9) -0.00271(9)
S1 0.0403(3) 0.0444(3) 0.0409(3) -0.0070(2) 0.0150(2) -0.0029(2)
N1 0.0447(12) 0.0389(11) 0.0666(15) -0.0059(9) 0.0120(11) 0.0000(10)
N2 0.0424(12) 0.0395(11) 0.0540(13) -0.0082(9) 0.0121(10) -0.0049(9)
C1 0.0435(12) 0.0389(11) 0.0336(10) -0.0067(9) 0.0129(9) -0.0016(8)
C2 0.051(2) 0.057(2) 0.084(2) 0.0049(14) 0.011(2) 0.003(2)
C3 0.064(2) 0.0387(13) 0.072(2) -0.0060(13) 0.021(2) -0.0117(13)
S2 0.0468(3) 0.0415(3) 0.0472(3) -0.0038(2) 0.0175(3) 0.0023(2)
N3 0.0541(13) 0.0458(12) 0.0566(14) -0.0049(10) 0.0290(11) -0.0002(10)
N4 0.0503(12) 0.0412(11) 0.0527(12) -0.0032(9) 0.0206(10) -0.0002(9)
C4 0.0385(12) 0.0361(11) 0.0491(13) 0.0048(9) 0.0178(10) 0.0041(9)
C5 0.072(2) 0.054(2) 0.085(3) -0.020(2) 0.039(2) -0.005(2)
C6 0.060(2) 0.062(2) 0.053(2) -0.001(2) 0.0191(14) -0.0093(14)
S3 0.0408(3) 0.0722(5) 0.0459(3) -0.0110(3) 0.0163(3) 0.0005(3)
N5 0.098(2) 0.083(2) 0.0441(14) -0.028(2) 0.0283(15) -0.0027(13)
N6 0.061(2) 0.066(2) 0.073(2) 0.0039(13) 0.0362(14) 0.0236(14)
C7 0.0491(14) 0.0452(13) 0.0522(14) 0.0030(11) 0.0262(12) 0.0065(11)
C8 0.155(7) 0.146(6) 0.047(2) -0.021(6) 0.031(3) -0.003(3)
C9 0.057(2) 0.079(3) 0.128(4) -0.010(2) 0.030(2) 0.038(3)
Cl 0.0634(4) 0.0657(4) 0.0453(3) -0.0156(3) 0.0156(3) -0.0040(3)
O1 0.102(2) 0.102(2) 0.067(2) -0.042(2) 0.0394(15) -0.0321(14)
O2 0.140(3) 0.065(2) 0.088(2) -0.025(2) 0.045(2) -0.0155(14)
O3 0.096(2) 0.151(3) 0.094(2) -0.023(2) 0.055(2) 0.001(2)
O4 0.102(3) 0.143(3) 0.154(4) 0.021(3) 0.006(3) 0.048(3)
loop_
_atom_site_label
_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_calc_flag
_atom_site_type_symbol
Ag 0.46926(2) 0.84828(2) 0.54823(2) 0.05079(10) Uani d Ag
S1 0.44087(7) 0.92984(6) 0.30671(6) 0.04185(15) Uani d S
N1 0.1917(3) 1.0264(2) 0.2396(3) 0.0514(5) Uani d N
N2 0.1836(3) 0.8001(2) 0.2269(2) 0.0463(5) Uani d N
C1 0.2584(3) 0.9176(2) 0.2543(2) 0.0389(5) Uani d C
C2 0.0395(4) 1.0291(4) 0.2001(4) 0.0655(8) Uani d C
C3 0.2405(4) 0.6722(3) 0.2382(4) 0.0584(7) Uani d C
S2 0.65186(7) 0.67750(6) 0.58405(6) 0.0448(2) Uani d S
N3 0.7419(3) 0.7384(2) 0.3749(3) 0.0501(5) Uani d N
N4 0.5808(3) 0.5571(2) 0.3512(2) 0.0473(5) Uani d N
C4 0.6582(3) 0.6576(2) 0.4248(2) 0.0400(5) Uani d C
C5 0.8251(5) 0.8573(4) 0.4402(5) 0.0686(9) Uani d C
C6 0.5738(4) 0.5299(4) 0.2160(3) 0.0581(7) Uani d C
S3 0.22652(7) 0.76191(8) 0.56388(7) 0.0532(2) Uani d S
N5 0.3371(4) 0.8245(4) 0.8138(3) 0.0756(9) Uani d N
N6 0.1413(3) 0.6748(3) 0.7639(3) 0.0630(7) Uani d N
C7 0.2362(3) 0.7529(3) 0.7246(3) 0.0464(6) Uani d C
C8 0.3590(11) 0.8196(11) 0.9532(5) 0.118(2) Uani d C
C9 0.0328(5) 0.5846(5) 0.6817(6) 0.0877(14) Uani d C
Cl 0.18118(9) 0.32315(8) 0.98868(7) 0.0595(2) Uani d Cl
O1 0.1402(3) 0.2751(3) 0.8558(3) 0.0909(9) Uani d O
O2 0.2245(4) 0.4613(3) 0.9906(3) 0.0976(10) Uani d O
O3 0.0607(4) 0.2981(4) 1.0363(3) 0.1102(12) Uani d O
O4 0.2924(4) 0.2597(5) 1.0663(5) 0.138(2) Uani d O
H1N 0.240(4) 1.097(4) 0.257(4) 0.059(10) Uiso d H
H3N 0.736(4) 0.726(3) 0.301(3) 0.051(9) Uiso d H
H5N 0.387(4) 0.872(4) 0.789(4) 0.061(11) Uiso d H
H2N 0.101(4) 0.800(4) 0.197(4) 0.066(11) Uiso d H
H4N 0.532(3) 0.511(3) 0.387(3) 0.038(7) Uiso d H
H6N 0.157(4) 0.674(4) 0.845(4) 0.069(11) Uiso d H
H2A 0.001(5) 0.987(5) 0.109(5) 0.096(15) Uiso d H
H2B -0.002(5) 0.978(5) 0.254(5) 0.095(15) Uiso d H
H2C 0.019(5) 1.124(6) 0.204(5) 0.111(16) Uiso d H
H3A 0.190(5) 0.613(5) 0.181(5) 0.098(15) Uiso d H
H3B 0.324(6) 0.679(5) 0.228(5) 0.098(16) Uiso d H
H3C 0.250(5) 0.645(4) 0.320(5) 0.078(12) Uiso d H
H5A 0.827(7) 0.927(7) 0.376(7) 0.15(2) Uiso d H
H5B 0.777(7) 0.917(6) 0.472(6) 0.13(2) Uiso d H
H5C 0.908(8) 0.851(7) 0.483(7) 0.15(3) Uiso d H
H6A 0.508(5) 0.462(4) 0.183(4) 0.080(12) Uiso d H
H6B 0.538(4) 0.603(4) 0.165(4) 0.073(11) Uiso d H
H6C 0.665(5) 0.517(4) 0.201(4) 0.084(13) Uiso d H
H8A 0.455(8) 0.872(8) 0.998(8) 0.16(3) Uiso d H
H8B 0.300(7) 0.875(7) 0.959(6) 0.12(3) Uiso d H
H8C 0.363(8) 0.747(8) 0.981(7) 0.14(3) Uiso d H
H9A 0.055(10) 0.514(9) 0.674(9) 0.19(4) Uiso d H
H9B -0.023(7) 0.628(7) 0.620(7) 0.14(2) Uiso d H
H9C -0.054(13) 0.562(12) 0.716(11) 0.26(5) Uiso d H
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 Ag S2 . . 115.74(3) yes
S3 Ag S1 . 2_676 110.05(3) yes
S2 Ag S1 . 2_676 113.52(2) yes
S3 Ag S1 . . 107.41(2) yes
S2 Ag S1 . . 105.94(2) yes
S1 Ag S1 2_676 . 103.11(2) yes
S3 Ag Ag . 2_676 121.07(2) ?
S2 Ag Ag . 2_676 122.77(2) ?
S1 Ag Ag 2_676 2_676 51.93(2) ?
S1 Ag Ag . 2_676 51.18(2) ?
C1 S1 Ag . 2_676 108.61(8) yes
C1 S1 Ag . . 98.46(8) yes
Ag S1 Ag 2_676 . 76.89(2) ?
C1 N1 C2 . . 125.2(3) ?
C1 N2 C3 . . 125.7(3) ?
N1 C1 N2 . . 119.0(2) ?
N1 C1 S1 . . 120.0(2) ?
N2 C1 S1 . . 120.9(2) ?
C4 S2 Ag . . 98.11(8) yes
C4 N3 C5 . . 125.0(3) ?
C4 N4 C6 . . 125.2(3) ?
N4 C4 N3 . . 118.7(2) ?
N4 C4 S2 . . 119.3(2) ?
N3 C4 S2 . . 122.0(2) ?
C7 S3 Ag . . 107.05(10) yes
C7 N5 C8 . . 125.4(4) ?
C7 N6 C9 . . 125.3(3) ?
N5 C7 N6 . . 118.4(3) ?
N5 C7 S3 . . 121.0(2) ?
N6 C7 S3 . . 120.6(3) ?
O4 Cl O2 . . 108.8(3) ?
O4 Cl O3 . . 108.9(3) ?
O2 Cl O3 . . 112.1(2) ?
O4 Cl O1 . . 113.1(3) ?
O2 Cl O1 . . 107.5(2) ?
O3 Cl O1 . . 106.6(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag S1 . 2.6721(7) yes
Ag S1 2_676 2.6443(7) yes
Ag S2 . 2.5663(8) yes
Ag S3 . 2.5287(7) yes
Ag Ag 2_676 3.3057(5) yes
S1 C1 . 1.731(3) yes
S1 Ag 2_676 2.6443(7) ?
N1 C1 . 1.321(4) ?
N1 C2 . 1.453(4) ?
N2 C1 . 1.324(3) ?
N2 C3 . 1.448(4) ?
S2 C4 . 1.729(3) ?
N3 C4 . 1.329(3) ?
N3 C5 . 1.446(4) ?
N4 C4 . 1.320(3) ?
N4 C6 . 1.448(4) ?
S3 C7 . 1.699(3) ?
N5 C7 . 1.326(4) ?
N5 C8 . 1.449(5) ?
N6 C7 . 1.330(4) ?
N6 C9 . 1.428(6) ?
Cl O4 . 1.400(4) ?
Cl O2 . 1.420(3) ?
Cl O3 . 1.421(3) ?
Cl O1 . 1.431(3) ?