#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212296.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_2212296
loop_
_publ_author_name
'Han, Lei'
'Zhou, Yan'
'Huang, Shi-Jie'
_publ_section_title
;
 catena-Poly[silver(I)-μ₃-2-(pyrimidin-2-ylsulfanyl)acetate]:
 a one-dimensional chiral coordination polymer
;
_journal_coeditor_code           LN3032
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m457
_journal_paper_doi               10.1107/S1600536807000347
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C6 H5 N2 O2 S)]'
_chemical_formula_moiety         'C6 H5 Ag N2 O2 S'
_chemical_formula_sum            'C6 H5 Ag N2 O2 S'
_chemical_formula_weight         277.05
_chemical_name_systematic
;
catena-Poly[silver(I)-μ₃-2-(pyrimidin-2-ylsulfanyl)acetate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2966(12)
_cell_length_b                   5.0707(9)
_cell_length_c                   20.238(3)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.01
_cell_volume                     748.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.50
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       ω
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1789
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.231
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 470 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0827P)²+0.7036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1200
_reflns_number_total             1271
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3032.cif
_cod_data_source_block           I
_cod_database_code               2212296
_cod_database_fobs_code          2212296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.88281(9) 0.16981(13) -0.04484(3) 0.0346(3) Uani d . 1
S S1 0.7334(3) -0.0984(4) 0.06505(10) 0.0253(5) Uani d . 1
O O1 1.2571(8) -0.2210(14) 0.1016(3) 0.0411(16) Uani d . 1
O O2 1.1158(8) 0.0917(12) 0.0422(3) 0.0375(14) Uani d . 1
N N1 0.5915(8) 0.2978(13) 0.1296(3) 0.0253(14) Uani d . 1
N N2 0.8463(10) 0.0863(15) 0.1814(3) 0.0294(16) Uani d . 1
C C1 0.5778(12) 0.4622(18) 0.1807(4) 0.035(2) Uani d . 1
H H1A 0.4860 0.5894 0.1806 0.041 Uiso calc R 1
C C2 0.6961(13) 0.4492(19) 0.2341(4) 0.035(2) Uani d . 1
H H2A 0.6863 0.5649 0.2696 0.042 Uiso calc R 1
C C3 0.8284(12) 0.2574(18) 0.2320(4) 0.034(2) Uani d . 1
H H3A 0.9097 0.2446 0.2672 0.041 Uiso calc R 1
C C4 0.7263(10) 0.1160(15) 0.1328(4) 0.0238(17) Uani d . 1
C C5 0.9421(11) -0.2770(16) 0.0807(4) 0.0287(19) Uani d . 1
H H5A 0.9353 -0.3497 0.1249 0.034 Uiso calc R 1
H H5B 0.9475 -0.4244 0.0502 0.034 Uiso calc R 1
C C6 1.1206(12) -0.1235(15) 0.0748(4) 0.0253(16) Uani d . 1
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 0.0233(4) 0.0403(4) 0.0401(4) 0.0021(3) 0.0040(3) 0.0043(3)
S1 0.0209(10) 0.0264(10) 0.0285(10) 0.0018(7) -0.0036(8) -0.0027(8)
O1 0.024(3) 0.040(4) 0.059(4) 0.001(3) -0.008(3) 0.004(3)
O2 0.027(3) 0.037(3) 0.048(3) -0.011(3) -0.006(3) 0.011(3)
N1 0.017(3) 0.025(3) 0.034(3) 0.002(3) 0.004(3) 0.004(3)
N2 0.029(4) 0.032(4) 0.027(3) 0.006(3) -0.006(3) 0.000(3)
C1 0.035(5) 0.023(4) 0.045(5) 0.000(4) 0.008(4) -0.001(4)
C2 0.041(5) 0.031(4) 0.033(5) 0.001(4) 0.001(4) -0.006(4)
C3 0.036(5) 0.032(5) 0.035(5) 0.000(4) -0.007(4) 0.001(3)
C4 0.018(4) 0.023(4) 0.030(4) -0.005(3) 0.002(3) 0.001(3)
C5 0.025(4) 0.020(4) 0.041(5) 0.004(3) -0.003(3) 0.000(3)
C6 0.019(4) 0.029(4) 0.028(4) -0.002(4) 0.001(3) -0.002(3)
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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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
O2 Ag1 N1 3_455 3 122.8(2) y
O2 Ag1 O2 3_455 . 130.54(9) y
N1 Ag1 O2 3 . 95.0(2) y
O2 Ag1 S1 3_455 . 84.71(15) y
N1 Ag1 S1 3 . 151.27(17) y
O2 Ag1 S1 . . 68.18(13) y
C4 S1 C5 . . 101.6(4) ?
C4 S1 Ag1 . . 109.2(3) ?
C5 S1 Ag1 . . 93.1(3) ?
C6 O2 Ag1 . 3 114.6(5) ?
C6 O2 Ag1 . . 121.5(5) ?
Ag1 O2 Ag1 3 . 121.0(2) y
C1 N1 C4 . . 116.4(7) ?
C1 N1 Ag1 . 3_455 119.0(6) ?
C4 N1 Ag1 . 3_455 124.6(5) ?
C4 N2 C3 . . 115.3(7) ?
N1 C1 C2 . . 122.0(8) ?
N1 C1 H1A . . 119.0 ?
C2 C1 H1A . . 119.0 ?
C3 C2 C1 . . 116.7(8) ?
C3 C2 H2A . . 121.7 ?
C1 C2 H2A . . 121.7 ?
N2 C3 C2 . . 123.2(8) ?
N2 C3 H3A . . 118.4 ?
C2 C3 H3A . . 118.4 ?
N2 C4 N1 . . 126.5(7) ?
N2 C4 S1 . . 119.4(6) ?
N1 C4 S1 . . 114.1(6) ?
C6 C5 S1 . . 116.9(6) ?
C6 C5 H5A . . 108.1 ?
S1 C5 H5A . . 108.1 ?
C6 C5 H5B . . 108.1 ?
S1 C5 H5B . . 108.1 ?
H5A C5 H5B . . 107.3 ?
O1 C6 O2 . . 126.2(8) ?
O1 C6 C5 . . 116.8(7) ?
O2 C6 C5 . . 117.0(7) ?
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
Ag1 O2 3_455 2.294(6) y
Ag1 N1 3 2.299(6) y
Ag1 O2 . 2.480(6) y
Ag1 S1 . 2.826(2) y
S1 C4 . 1.751(8) ?
S1 C5 . 1.800(8) ?
O1 C6 . 1.237(10) ?
O2 C6 . 1.276(10) ?
N1 C1 . 1.333(11) ?
N1 C4 . 1.350(10) ?
N2 C4 . 1.325(10) ?
N2 C3 . 1.349(12) ?
C1 C2 . 1.383(13) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.371(13) ?
C2 H2A . 0.9300 ?
C3 H3A . 0.9300 ?
C5 C6 . 1.522(11) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
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_4
_geom_torsion
O2 Ag1 S1 C4 3_455 . -68.8(3)
N1 Ag1 S1 C4 3 . 126.7(4)
O2 Ag1 S1 C4 . . 69.0(3)
O2 Ag1 S1 C5 3_455 . -172.1(3)
N1 Ag1 S1 C5 3 . 23.3(4)
O2 Ag1 S1 C5 . . -34.4(3)
O2 Ag1 O2 C6 3_455 . 100.9(5)
N1 Ag1 O2 C6 3 . -116.8(6)
S1 Ag1 O2 C6 . . 39.1(6)
O2 Ag1 O2 Ag1 3_455 3 -99.6(4)
N1 Ag1 O2 Ag1 3 3 42.7(3)
S1 Ag1 O2 Ag1 . 3 -161.4(3)
C4 N1 C1 C2 . . 0.5(12)
Ag1 N1 C1 C2 3_455 . 178.4(7)
N1 C1 C2 C3 . . -0.3(13)
C4 N2 C3 C2 . . 0.2(13)
C1 C2 C3 N2 . . -0.1(14)
C3 N2 C4 N1 . . 0.1(12)
C3 N2 C4 S1 . . -178.9(6)
C1 N1 C4 N2 . . -0.4(12)
Ag1 N1 C4 N2 3_455 . -178.2(6)
C1 N1 C4 S1 . . 178.6(6)
Ag1 N1 C4 S1 3_455 . 0.8(8)
C5 S1 C4 N2 . . -8.3(7)
Ag1 S1 C4 N2 . . -105.7(6)
C5 S1 C4 N1 . . 172.7(6)
Ag1 S1 C4 N1 . . 75.2(6)
C4 S1 C5 C6 . . -68.4(7)
Ag1 S1 C5 C6 . . 42.0(6)
Ag1 O2 C6 O1 3 . -6.7(11)
Ag1 O2 C6 O1 . . 154.0(7)
Ag1 O2 C6 C5 3 . 174.1(5)
Ag1 O2 C6 C5 . . -25.2(9)
S1 C5 C6 O1 . . 161.6(6)
S1 C5 C6 O2 . . -19.1(10)
