##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
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# article from which it was obtained.                                        #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[μ₃-chlorido-bis(μ₂-thiourea-κS)disilver(I)] nitrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C2 H8 Ag2 Cl N4 S2 +, N O3 -'
_chemical_formula_sum     'C2 H8 Ag2 Cl N5 O3 S2'
_chemical_formula_iupac     '[Ag2 Cl (C H4 N2 S)2] N O3'
_chemical_formula_weight     465.44
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.3981(8)
_cell_length_b     7.7060(9)
_cell_length_c     11.8478(14)
_cell_angle_alpha     83.041(14)
_cell_angle_beta     82.868(14)
_cell_angle_gamma     77.312(14)
_cell_volume     562.80(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5310
_cell_measurement_theta_min     2.65
_cell_measurement_theta_max     26.0
_cell_measurement_temperature     173(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     2.747
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     444
_exptl_absorpt_coefficient_mu     4.082
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(MULscanABS in PLATON; Spek, 2009)'
_exptl_absorpt_correction_T_min     0.7705
_exptl_absorpt_correction_T_max     1.3532
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS'
_diffrn_measurement_method     'φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4473
_diffrn_reflns_av_R_equivalents     0.0564
_diffrn_reflns_av_sigmaI/netI     0.0606
_diffrn_reflns_theta_min     2.72
_diffrn_reflns_theta_max     26.01
_diffrn_reflns_theta_full     26.01
_diffrn_measured_fraction_theta_max     0.926
_diffrn_measured_fraction_theta_full     0.926
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
The NH₂H-atoms were included in calculated positions and treated as riding
atoms: N---H 0.88 Å with Uiso(H) = 1.2Ueq(parent N-atom).
;
_reflns_number_total     2055
_reflns_number_gt     1682
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0511
_refine_ls_R_factor_gt     0.0440
_refine_ls_wR_factor_gt     0.1105
_refine_ls_wR_factor_ref     0.1136
_refine_ls_goodness_of_fit_ref     0.979
_refine_ls_restrained_S_all     0.979
_refine_ls_number_reflns     2055
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.494
_refine_diff_density_min     -1.268
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Ag' 'Ag' -0.8971 1.1015
                         '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'
    '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'
_computing_data_collection     'EXPOSE (Stoe & Cie, 2004)'
_computing_cell_refinement     'CELL (Stoe & Cie, 2004)'
_computing_data_reduction     'INTEGRATE (Stoe & Cie, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                  'PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)'
_computing_publication_material
                            'PLATON (Spek, 2009) and SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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_refinement_flags
    _atom_site_occupancy
    Ag Ag1 0.48799(7) 0.87109(6) 0.15613(4) 0.0303(2) Uani . . 1.000
    Ag Ag2 1.07497(7) 1.16730(7) 0.06513(4) 0.0327(2) Uani . . 1.000
    Cl Cl1 0.6808(2) 1.16001(19) 0.05756(13) 0.0245(4) Uani . . 1.000
    S S1 0.7764(2) 0.63258(18) 0.08944(12) 0.0197(4) Uani . . 1.000
    S S2 0.2032(2) 1.07487(18) 0.25782(13) 0.0201(4) Uani . . 1.000
    N N1 1.1617(8) 0.5710(7) 0.1682(5) 0.0264(16) Uani . . 1.000
    N N2 0.8858(7) 0.5149(7) 0.2959(5) 0.0271(16) Uani . . 1.000
    N N3 0.0979(8) 0.8245(7) 0.4138(5) 0.0319(16) Uani . . 1.000
    N N4 -0.1790(8) 0.9882(7) 0.3218(5) 0.0276(16) Uani . . 1.000
    C C1 0.9560(8) 0.5703(7) 0.1930(5) 0.0179(14) Uani . . 1.000
    C C2 0.0266(8) 0.9512(7) 0.3359(5) 0.0183(17) Uani . . 1.000
    O O1 0.1853(6) 0.3896(6) 0.4594(4) 0.0303(15) Uani . . 1.000
    O O2 0.4735(7) 0.2157(7) 0.5106(5) 0.0440(16) Uani . . 1.000
    O O3 0.4800(8) 0.3913(8) 0.3521(5) 0.0481(18) Uani . . 1.000
    N N5 0.3826(7) 0.3331(7) 0.4412(5) 0.0268(16) Uani . . 1.000
    H H1A 1.25110 0.53410 0.22110 0.0320 Uiso calc R 1.000
    H H1B 1.21010 0.60840 0.09880 0.0320 Uiso calc R 1.000
    H H2A 0.97600 0.47810 0.34840 0.0330 Uiso calc R 1.000
    H H2B 0.74820 0.51410 0.31310 0.0330 Uiso calc R 1.000
    H H3A 0.00830 0.76530 0.45590 0.0380 Uiso calc R 1.000
    H H3B 0.23560 0.79830 0.42420 0.0380 Uiso calc R 1.000
    H H4A -0.26680 0.92790 0.36460 0.0330 Uiso calc R 1.000
    H H4B -0.22930 1.07330 0.26960 0.0330 Uiso calc R 1.000
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
    Ag1 0.0177(3) 0.0356(3) 0.0341(3) -0.0027(2) 0.0032(2) -0.0001(2)
    Ag2 0.0266(3) 0.0465(3) 0.0235(3) -0.0128(2) -0.0058(2) 0.0155(2)
    Cl1 0.0214(6) 0.0313(7) 0.0219(8) -0.0123(5) -0.0056(5) 0.0089(6)
    S1 0.0155(6) 0.0263(7) 0.0163(8) -0.0040(5) -0.0036(5) 0.0038(6)
    S2 0.0160(6) 0.0234(7) 0.0198(8) -0.0062(5) -0.0013(5) 0.0057(6)
    N1 0.024(2) 0.036(3) 0.019(3) -0.010(2) -0.0043(19) 0.007(2)
    N2 0.014(2) 0.043(3) 0.022(3) -0.007(2) -0.0018(19) 0.008(2)
    N3 0.019(2) 0.042(3) 0.029(3) -0.005(2) -0.005(2) 0.019(3)
    N4 0.018(2) 0.041(3) 0.022(3) -0.011(2) -0.0029(19) 0.014(2)
    C1 0.018(2) 0.016(2) 0.019(3) -0.0056(19) -0.002(2) 0.005(2)
    C2 0.019(3) 0.022(3) 0.012(3) -0.001(2) -0.001(2) -0.001(2)
    O1 0.0158(18) 0.044(3) 0.024(3) 0.0012(17) -0.0020(16) 0.011(2)
    O2 0.022(2) 0.056(3) 0.047(3) -0.001(2) -0.013(2) 0.019(3)
    O3 0.028(2) 0.071(4) 0.041(3) -0.020(2) 0.010(2) 0.016(3)
    N5 0.016(2) 0.035(3) 0.028(3) -0.008(2) -0.002(2) 0.007(2)
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ag1 Cl1 . . 2.8393(15) no
    Ag1 S1 . . 2.4305(15) no
    Ag1 S2 . . 2.4278(15) no
    Ag1 Cl1 . 2_675 2.9280(16) no
    Ag2 Cl1 . . 2.5477(14) no
    Ag2 S2 . 1_655 2.4913(16) no
    Ag2 S1 . 2_775 2.4827(15) no
    S1 C1 . . 1.738(6) no
    S2 C2 . . 1.744(6) no
    O1 N5 . . 1.242(6) no
    O2 N5 . . 1.241(8) no
    O3 N5 . . 1.244(8) no
    N1 C1 . . 1.314(8) no
    N2 C1 . . 1.301(8) no
    N3 C2 . . 1.305(8) no
    N4 C2 . . 1.311(8) no
    N1 H1A . . 0.8800 no
    N1 H1B . . 0.8800 no
    N2 H2B . . 0.8800 no
    N2 H2A . . 0.8800 no
    N3 H3A . . 0.8800 no
    N3 H3B . . 0.8800 no
    N4 H4A . . 0.8800 no
    N4 H4B . . 0.8800 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl1 Ag1 S1 . . . 96.91(5) no
    Cl1 Ag1 S2 . . . 90.60(5) no
    Cl1 Ag1 Cl1 . . 2_675 92.64(5) no
    S1 Ag1 S2 . . . 169.00(5) no
    Cl1 Ag1 S1 2_675 . . 82.74(5) no
    Cl1 Ag1 S2 2_675 . . 105.01(5) no
    Cl1 Ag2 S2 . . 1_655 114.00(5) no
    Cl1 Ag2 S1 . . 2_775 114.55(5) no
    S1 Ag2 S2 2_775 . 1_655 126.77(5) no
    Ag1 Cl1 Ag2 . . . 123.99(6) no
    Ag1 Cl1 Ag1 . . 2_675 87.36(4) no
    Ag1 Cl1 Ag2 2_675 . . 121.83(6) no
    Ag1 S1 C1 . . . 108.15(19) no
    Ag1 S1 Ag2 . . 2_775 93.38(5) no
    Ag2 S1 C1 2_775 . . 108.74(19) no
    Ag1 S2 C2 . . . 108.27(19) no
    Ag1 S2 Ag2 . . 1_455 83.91(5) no
    Ag2 S2 C2 1_455 . . 107.4(2) no
    C1 N1 H1B . . . 120.00 no
    H1A N1 H1B . . . 120.00 no
    C1 N1 H1A . . . 120.00 no
    C1 N2 H2A . . . 120.00 no
    H2A N2 H2B . . . 120.00 no
    C1 N2 H2B . . . 120.00 no
    C2 N3 H3A . . . 120.00 no
    H3A N3 H3B . . . 120.00 no
    C2 N3 H3B . . . 120.00 no
    C2 N4 H4B . . . 120.00 no
    H4A N4 H4B . . . 120.00 no
    C2 N4 H4A . . . 120.00 no
    O2 N5 O3 . . . 122.5(5) no
    O1 N5 O2 . . . 118.6(5) no
    O1 N5 O3 . . . 118.8(5) no
    S1 C1 N1 . . . 121.4(5) no
    S1 C1 N2 . . . 119.0(4) no
    N1 C1 N2 . . . 119.6(5) no
    S2 C2 N3 . . . 119.6(4) no
    S2 C2 N4 . . . 121.3(4) no
    N3 C2 N4 . . . 119.0(5) no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    S1 Ag1 Cl1 Ag2 . . . . -44.29(8) no
    S1 Ag1 Cl1 Ag1 . . . 2_675 83.00(5) no
    S2 Ag1 Cl1 Ag2 . . . . 127.66(7) no
    S2 Ag1 Cl1 Ag1 . . . 2_675 -105.06(5) no
    Cl1 Ag1 Cl1 Ag2 2_675 . . . -127.29(7) no
    Cl1 Ag1 Cl1 Ag1 2_675 . . 2_675 -0.02(9) no
    Cl1 Ag1 S1 C1 . . . . 90.6(2) no
    Cl1 Ag1 S1 Ag2 . . . 2_775 -20.40(5) no
    Cl1 Ag1 S1 C1 2_675 . . . -177.6(2) no
    Cl1 Ag1 S1 Ag2 2_675 . . 2_775 71.40(5) no
    Cl1 Ag1 S2 C2 . . . . 179.2(2) no
    Cl1 Ag1 S2 Ag2 . . . 1_455 72.83(5) no
    Cl1 Ag1 S2 C2 2_675 . . . 86.3(2) no
    Cl1 Ag1 S2 Ag2 2_675 . . 1_455 -20.06(5) no
    Cl1 Ag1 Cl1 Ag1 . . 2_675 2_675 0.02(10) no
    Cl1 Ag1 Cl1 Ag2 . . 2_675 2_675 -129.06(7) no
    S1 Ag1 Cl1 Ag1 . . 2_675 2_675 -96.64(5) no
    S1 Ag1 Cl1 Ag2 . . 2_675 2_675 134.30(7) no
    S2 Ag1 Cl1 Ag1 . . 2_675 2_675 91.33(5) no
    S2 Ag1 Cl1 Ag2 . . 2_675 2_675 -37.73(8) no
    S2 Ag2 Cl1 Ag1 1_655 . . . -46.44(8) no
    S2 Ag2 Cl1 Ag1 1_655 . . 2_675 -157.13(6) no
    S1 Ag2 Cl1 Ag1 2_775 . . . 156.10(6) no
    S1 Ag2 Cl1 Ag1 2_775 . . 2_675 45.41(8) no
    Cl1 Ag2 S2 Ag1 . . 1_655 1_655 127.70(5) no
    Cl1 Ag2 S2 C2 . . 1_655 1_655 20.4(2) no
    Cl1 Ag2 S1 Ag1 . . 2_775 2_775 -123.22(5) no
    Cl1 Ag2 S1 C1 . . 2_775 2_775 -12.8(2) no
    Ag1 S1 C1 N1 . . . . -124.7(4) no
    Ag1 S1 C1 N2 . . . . 58.3(5) no
    Ag2 S1 C1 N1 2_775 . . . -24.5(5) no
    Ag2 S1 C1 N2 2_775 . . . 158.4(4) no
    Ag1 S2 C2 N3 . . . . 60.2(5) no
    Ag1 S2 C2 N4 . . . . -123.1(5) no
    Ag2 S2 C2 N3 1_455 . . . 149.4(4) no
    Ag2 S2 C2 N4 1_455 . . . -33.8(5) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O3 1_655 0.88 2.28 3.153(8) 170 yes
    N2 H2A O1 1_655 0.88 1.95 2.831(7) 177 yes
    N2 H2B O3 . 0.88 2.11 2.932(7) 155 yes
    N3 H3A O1 2_566 0.88 2.00 2.881(7) 174 yes
    N3 H3B O2 2_666 0.88 2.08 2.930(7) 163 yes
    N4 H4A O2 2_566 0.88 2.22 3.095(8) 173 yes
    N1 H1B Cl1 2_775 0.88 2.56 3.372(6) 155 yes
    N4 H4B Cl1 1_455 0.88 2.62 3.396(6) 147 yes
data_global
_journal_date_recd_electronic     2010-07-23
_journal_date_accepted     2010-08-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      9
_journal_page_first     m1072
_journal_page_last     m1073
_journal_paper_category     QM
_journal_coeditor_code     BT5309
_publ_contact_author_name     'Saeed, Ahmad'
_publ_contact_author_address
;
Department of Chemistry
University of Engineering and Technology
Lahore 54890
Pakistan
;
_publ_contact_author_email     saeed_a786@hotmail.com,muhammad.altaf@unine.ch
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Poly[[μ₃-chlorido-bis(μ₂-thiourea-κS)disilver(I)] nitrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Ahmad, Saeed'
;
Department of Chemistry
University of Engineering and Technology
Lahore 54890
Pakistan
;
    'Saddiqa, Aisha'
;
Department of Chemistry
University of Engineering and Technology
Lahore 54890
Pakistan
;
    'Monim-ul-Mehboob, Muhammad'
;
Department of Chemistry
University of Engineering and Technology
Lahore 54890
Pakistan
;
    'Altaf, Muhammad'
;
Institute of Physics
University of Neuchâtel
rue Emile-Argand 11
CH-2009 Neuchâtel
Switzerland
;
    'Stoeckli-Evans, Helen'
;
Institute of Physics
University of Neuchâtel
rue Emile-Argand 11
CH-2009 Neuchâtel
Switzerland
;
