#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/58/2225892.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_2225892
loop_
_publ_author_name
'Zhu, Hai-Bin'
_publ_section_title
;
 catena-Poly[[silver(I)-[μ-4-(2-pyridyl)pyrimidine-2-sulfonato]]
 monohydrate]
;
_journal_coeditor_code           HY2295
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m514
_journal_paper_doi               10.1107/S1600536810012596
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C9 H6 N3 O3 S)], H2 O'
_chemical_formula_moiety         'C9 H6 Ag N3 O3 S, H2 O'
_chemical_formula_sum            'C9 H8 Ag N3 O4 S'
_chemical_formula_weight         362.12
_chemical_name_systematic
;
catena-Poly[[silver(I)-[μ-4-(2-pyridyl)pyrimidine-2-sulfonato]]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9020(3)
_cell_length_b                   13.6228(6)
_cell_length_c                   12.1337(5)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1123.62(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6630
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2160
_reflns_number_total             2533
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2295.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225892
_cod_database_fobs_code          2225892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.81252(4) 0.174975(15) 0.078449(17) 0.04992(10) Uani d . 1 . .
N N2 0.7873(3) 0.14417(14) -0.11767(17) 0.0335(4) Uani d . 1 . .
N N3 0.7593(3) 0.00808(15) 0.04023(18) 0.0389(4) Uani d . 1 . .
C C3 0.7075(4) 0.03190(19) -0.2672(2) 0.0420(6) Uani d . 1 . .
H H3A 0.6753 -0.0311 -0.2936 0.050 Uiso calc R 1 . .
C C4 0.7418(3) 0.05178(16) -0.1536(2) 0.0333(5) Uani d . 1 . .
C C6 0.6871(4) -0.1210(2) -0.0934(3) 0.0480(6) Uani d . 1 . .
H H6A 0.6683 -0.1416 -0.1675 0.058 Uiso calc R 1 . .
C C9 0.7459(4) -0.0571(2) 0.1213(3) 0.0477(6) Uani d . 1 . .
H H9A 0.7662 -0.0355 0.1950 0.057 Uiso calc R 1 . .
C C8 0.7034(4) -0.1546(2) 0.1002(3) 0.0527(7) Uani d . 1 . .
H H8A 0.6952 -0.1977 0.1586 0.063 Uiso calc R 1 . .
C C7 0.6733(4) -0.1873(2) -0.0083(3) 0.0544(8) Uani d . 1 . .
H H7A 0.6440 -0.2529 -0.0246 0.065 Uiso calc R 1 . .
C C5 0.7293(3) -0.02331(18) -0.0662(2) 0.0359(5) Uani d . 1 . .
S S1 0.85817(10) 0.33521(4) -0.14563(5) 0.04032(15) Uani d . 1 . .
N N1 0.7693(3) 0.19927(16) -0.30431(18) 0.0410(5) Uani d . 1 . .
C C1 0.7996(3) 0.21175(17) -0.1937(2) 0.0338(5) Uani d . 1 . .
O O2 0.6717(4) 0.38366(17) -0.1628(2) 0.0786(8) Uani d . 1 . .
C C2 0.7221(4) 0.1074(2) -0.3396(2) 0.0463(6) Uani d . 1 . .
H H2B 0.6986 0.0947 -0.4160 0.056 Uiso calc R 1 . .
O O1 0.9932(4) 0.36957(18) -0.21511(19) 0.0694(7) Uani d . 1 . .
O O3 0.9460(3) 0.32665(13) -0.02960(17) 0.0521(5) Uani d . 1 . .
O O4 1.2896(6) 0.4143(3) 0.0834(5) 0.189(3) Uani d . 1 . .
H H2 1.1797 0.3920 0.0504 0.226 Uiso d R 1 . .
H H1 1.3116 0.4722 0.1086 0.226 Uiso d R 1 . .
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'
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
N1 Ag1 N3 4_566 . 145.30(7) ?
N1 Ag1 N2 4_566 . 139.26(7) ?
N3 Ag1 N2 . . 69.52(7) ?
O1 Ag1 N2 4_566 . 146.68(7) ?
O1 Ag1 N3 4_566 . 89.82(7) ?
O1 Ag1 N1 4_566 4_566 71.05(8) ?
O3 Ag1 N1 . 4_566 79.63(7) ?
O3 Ag1 N2 . . 67.83(7) ?
O3 Ag1 N3 . . 134.83(6) ?
C1 N2 C4 . . 117.7(2) ?
C1 N2 Ag1 . . 124.89(16) ?
C4 N2 Ag1 . . 117.21(15) ?
C9 N3 C5 . . 118.4(2) ?
C9 N3 Ag1 . . 121.87(19) ?
C5 N3 Ag1 . . 119.59(16) ?
C2 C3 C4 . . 118.3(2) ?
C2 C3 H3A . . 120.9 ?
C4 C3 H3A . . 120.9 ?
N2 C4 C3 . . 119.6(2) ?
N2 C4 C5 . . 116.7(2) ?
C3 C4 C5 . . 123.7(2) ?
C7 C6 C5 . . 119.0(3) ?
C7 C6 H6A . . 120.5 ?
C5 C6 H6A . . 120.5 ?
N3 C9 C8 . . 122.9(3) ?
N3 C9 H9A . . 118.5 ?
C8 C9 H9A . . 118.5 ?
C7 C8 C9 . . 119.0(3) ?
C7 C8 H8A . . 120.5 ?
C9 C8 H8A . . 120.5 ?
C8 C7 C6 . . 119.0(3) ?
C8 C7 H7A . . 120.5 ?
C6 C7 H7A . . 120.5 ?
N3 C5 C6 . . 121.6(2) ?
N3 C5 C4 . . 116.7(2) ?
C6 C5 C4 . . 121.7(2) ?
O2 S1 O3 . . 113.36(16) ?
O2 S1 O1 . . 115.00(18) ?
O3 S1 O1 . . 113.20(14) ?
O2 S1 C1 . . 103.76(13) ?
O3 S1 C1 . . 105.92(11) ?
O1 S1 C1 . . 104.21(12) ?
C1 N1 C2 . . 115.2(2) ?
C1 N1 Ag1 . 4_565 121.18(17) ?
C2 N1 Ag1 . 4_565 123.49(17) ?
N2 C1 N1 . . 126.8(2) ?
N2 C1 S1 . . 117.60(18) ?
N1 C1 S1 . . 115.62(18) ?
N1 C2 C3 . . 122.4(2) ?
N1 C2 H2B . . 118.8 ?
C3 C2 H2B . . 118.8 ?
H2 O4 H1 . . 126.2 ?
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
Ag1 N1 4_566 2.279(2) y
Ag1 N2 . 2.393(2) y
Ag1 N3 . 2.337(2) y
Ag1 O1 4_566 2.668(2) y
Ag1 O3 . 2.693(2) y
N2 C1 . 1.317(3) ?
N2 C4 . 1.351(3) ?
N3 C9 . 1.340(3) ?
N3 C5 . 1.342(3) ?
C3 C2 . 1.368(4) ?
C3 C4 . 1.384(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.487(3) ?
C6 C7 . 1.388(4) ?
C6 C5 . 1.389(4) ?
C6 H6A . 0.9300 ?
C9 C8 . 1.374(4) ?
C9 H9A . 0.9300 ?
C8 C7 . 1.370(5) ?
C8 H8A . 0.9300 ?
C7 H7A . 0.9300 ?
S1 O2 . 1.429(2) ?
S1 O3 . 1.438(2) ?
S1 O1 . 1.439(2) ?
S1 C1 . 1.803(2) ?
N1 C1 . 1.333(3) ?
N1 C2 . 1.344(3) ?
N1 Ag1 4_565 2.279(2) ?
C2 H2B . 0.9300 ?
O4 H2 . 0.8500 ?
O4 H1 . 0.8500 ?
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
O4 H2 O3 . 0.85 1.95 2.793(4) 173 y
O4 H1 O2 3_765 0.85 2.07 2.913(4) 173 y
