#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015987.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_2015987
loop_
_publ_author_name
'Domasevitch, Konstantin V.'
'Gural'skiy, Il'ya A.'
'Solntsev, Pavlo V.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
_publ_section_title
;
 Silver(I) sulfate coordination polymers with 4,4'-bipyridazine and
 pyridazino[4,5-d]pyridazine
;
_journal_coeditor_code           GD3101
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m263
_journal_paper_doi               10.1107/S0108270107021154
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (S O4) (C8 H4 N4)] , H2 O'
_chemical_formula_moiety         'C8 H6 Ag2 N4 O4 S , H2 O'
_chemical_formula_sum            'C8 H8 Ag2 N4 O5 S'
_chemical_formula_weight         487.98
_chemical_name_systematic
;
Poly[[μ₄-4,4'-bipyridazine-μ₅-sulfato-disilver(I)] monohydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                67.172(9)
_cell_angle_beta                 88.971(8)
_cell_angle_gamma                67.092(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4829(9)
_cell_length_b                   8.4881(10)
_cell_length_c                   10.9267(10)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     581.93(13)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0231
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5496
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.6094
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.979
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0278
_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)+(0.0459P)²+0.481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                2265
_reflns_number_total             2629
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015987
_cod_database_fobs_code          2015987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.24328(5) 0.14112(4) 0.37790(3) 0.03080(10) Uani d . 1
Ag Ag2 0.59227(4) -0.32127(4) 0.43271(2) 0.02725(10) Uani d . 1
S S1 0.32180(12) -0.24191(11) 0.66688(8) 0.01918(17) Uani d . 1
O O1 0.3808(5) -0.0890(5) 0.5889(3) 0.0512(9) Uani d . 1
O O2 0.3857(5) -0.3841(5) 0.6118(3) 0.0419(7) Uani d . 1
O O3 0.1108(5) -0.1699(5) 0.6647(4) 0.0514(9) Uani d . 1
O O4 0.4216(5) -0.3253(5) 0.8057(3) 0.0385(7) Uani d . 1
O O5 0.2397(5) -0.4842(5) 1.0060(3) 0.0407(7) Uani d . 1
H H1W 0.3002 -0.4375 0.9456 0.061 Uiso d . 1
H H2W 0.3140 -0.5394 1.0814 0.061 Uiso d . 1
N N1 0.2939(4) 0.0364(4) 0.2016(3) 0.0194(5) Uani d . 1
N N2 0.4177(4) -0.1429(4) 0.2298(3) 0.0191(5) Uani d . 1
N N3 -0.0995(4) 0.5385(4) -0.3213(3) 0.0199(6) Uani d . 1
N N4 -0.1510(4) 0.4752(4) -0.4047(3) 0.0197(6) Uani d . 1
C C1 0.1905(5) 0.1462(4) 0.0795(3) 0.0200(6) Uani d . 1
H H1 0.1014 0.2726 0.0622 0.024 Uiso calc R 1
C C2 0.2035(5) 0.0883(4) -0.0265(3) 0.0158(6) Uani d . 1
C C3 0.3267(5) -0.0967(4) 0.0042(3) 0.0199(6) Uani d . 1
H H3 0.3410 -0.1476 -0.0618 0.024 Uiso calc R 1
C C4 0.4299(5) -0.2075(4) 0.1352(3) 0.0205(6) Uani d . 1
H H4 0.5140 -0.3370 0.1581 0.025 Uiso calc R 1
C C5 0.0196(5) 0.4157(5) -0.2055(3) 0.0196(6) Uani d . 1
H H5 0.0603 0.4630 -0.1495 0.024 Uiso calc R 1
C C6 0.0885(5) 0.2205(4) -0.1616(3) 0.0166(6) Uani d . 1
C C7 0.0423(5) 0.1582(4) -0.2510(3) 0.0190(6) Uani d . 1
H H7 0.0911 0.0265 -0.2299 0.023 Uiso calc R 1
C C8 -0.0771(5) 0.2924(5) -0.3726(3) 0.0208(6) Uani d . 1
H H8 -0.1074 0.2504 -0.4362 0.025 Uiso calc 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
O1 Ag1 N3 . 2_565 125.75(13) y
O1 Ag1 N1 . . 115.15(13) y
N3 Ag1 N1 2_565 . 118.59(9) y
O1 Ag1 O3 . 2_556 106.76(13) y
N3 Ag1 O3 2_565 2_556 86.34(11) no
N1 Ag1 O3 . 2_556 83.56(11) no
O1 Ag1 O1 . 2_656 73.57(12) y
N3 Ag1 O1 2_565 2_656 97.76(11) y
N1 Ag1 O1 . 2_656 91.52(11) y
O3 Ag1 O1 2_556 2_656 174.71(11) y
N2 Ag2 N4 . 1_646 160.29(10) y
N2 Ag2 O2 . . 112.90(11) y
N4 Ag2 O2 1_646 . 85.79(10) y
N2 Ag2 O2 . 2_646 86.93(10) y
N4 Ag2 O2 1_646 2_646 86.32(10) y
O2 Ag2 O2 . 2_646 91.57(9) y
O3 S1 O2 . . 110.26(19) no
O3 S1 O4 . . 109.5(2) no
O2 S1 O4 . . 109.64(19) no
O3 S1 O1 . . 111.0(2) no
O2 S1 O1 . . 109.5(2) no
O4 S1 O1 . . 106.83(18) no
S1 O1 Ag1 . . 127.49(19) no
S1 O2 Ag2 . . 112.59(19) no
S1 O3 Ag1 . 2_556 156.83(19) no
H1W O5 H2W . . 108.4 no
C1 N1 N2 . . 119.5(3) no
C1 N1 Ag1 . . 121.1(2) no
N2 N1 Ag1 . . 119.15(19) no
C4 N2 N1 . . 119.2(3) no
C4 N2 Ag2 . . 122.0(2) no
N1 N2 Ag2 . . 118.7(2) no
C5 N3 N4 . . 119.5(3) no
C5 N3 Ag1 . 2_565 122.2(2) no
N4 N3 Ag1 . 2_565 118.15(19) no
C8 N4 N3 . . 119.6(3) no
C8 N4 Ag2 . 1_464 121.8(2) no
N3 N4 Ag2 . 1_464 117.2(2) no
N1 C1 C2 . . 123.9(3) no
N1 C1 H1 . . 118.0 no
C2 C1 H1 . . 118.0 no
C3 C2 C1 . . 116.2(3) no
C3 C2 C6 . . 122.8(3) no
C1 C2 C6 . . 121.0(3) no
C2 C3 C4 . . 117.6(3) no
C2 C3 H3 . . 121.2 no
C4 C3 H3 . . 121.2 no
N2 C4 C3 . . 123.6(3) no
N2 C4 H4 . . 118.2 no
C3 C4 H4 . . 118.2 no
N3 C5 C6 . . 123.2(3) no
N3 C5 H5 . . 118.4 no
C6 C5 H5 . . 118.4 no
C7 C6 C5 . . 116.4(3) no
C7 C6 C2 . . 121.7(3) no
C5 C6 C2 . . 121.8(3) no
C6 C7 C8 . . 117.9(3) no
C6 C7 H7 . . 121.0 no
C8 C7 H7 . . 121.0 no
N4 C8 C7 . . 123.1(3) no
N4 C8 H8 . . 118.5 no
C7 C8 H8 . . 118.5 no
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 O1 . 2.284(3) y
Ag1 N3 2_565 2.319(3) y
Ag1 N1 . 2.385(3) y
Ag1 O3 2_556 2.598(3) y
Ag1 O1 2_656 2.680(3) y
Ag2 N2 . 2.208(3) y
Ag2 N4 1_646 2.234(3) y
Ag2 O2 . 2.495(3) y
Ag2 O2 2_646 2.672(3) y
S1 O3 . 1.451(3) no
S1 O2 . 1.466(3) no
S1 O4 . 1.468(3) no
S1 O1 . 1.476(3) no
O5 H1W . 0.8500 no
O5 H2W . 0.8500 no
N1 C1 . 1.326(4) no
N1 N2 . 1.348(4) no
N2 C4 . 1.332(4) no
N3 C5 . 1.332(4) no
N3 N4 . 1.350(4) no
N4 C8 . 1.324(4) no
C1 C2 . 1.412(4) no
C1 H1 . 0.9600 no
C2 C3 . 1.380(4) no
C2 C6 . 1.479(4) no
C3 C4 . 1.399(4) no
C3 H3 . 0.9600 no
C4 H4 . 0.9600 no
C5 C6 . 1.403(4) no
C5 H5 . 0.9600 no
C6 C7 . 1.382(4) no
C7 C8 . 1.392(4) no
C7 H7 . 0.9600 no
C8 H8 . 0.9600 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
O5 H1W O4 . 0.85 1.89 2.737(4) 177
O5 H2W O4 2_647 0.85 1.99 2.773(4) 152
C1 H1 O5 2_556 0.96 2.40 3.210(5) 142
C3 H3 O4 1_554 0.96 2.39 3.334(4) 169
C4 H4 O4 2_646 0.96 2.58 3.462(5) 153
C5 H5 O5 1_564 0.96 2.46 3.395(5) 166
C7 H7 O3 1_554 0.96 2.33 3.120(4) 139
C8 H8 O2 2_555 0.96 2.43 3.164(5) 133
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
_geom_torsion_publ_flag
O3 S1 O1 Ag1 . . -47.7(4) no
O2 S1 O1 Ag1 . . 74.2(3) no
O4 S1 O1 Ag1 . . -167.1(3) no
N3 Ag1 O1 S1 2_565 . 119.6(3) no
N1 Ag1 O1 S1 . . -68.8(3) no
O3 Ag1 O1 S1 2_556 . 21.9(3) no
O1 Ag1 O1 S1 2_656 . -152.6(4) no
O3 S1 O2 Ag2 . . 128.7(2) no
O4 S1 O2 Ag2 . . -110.63(19) no
O1 S1 O2 Ag2 . . 6.3(2) no
N2 Ag2 O2 S1 . . -89.45(19) no
N4 Ag2 O2 S1 1_646 . 97.03(19) no
O2 Ag2 O2 S1 2_646 . -176.8(2) no
O2 S1 O3 Ag1 . 2_556 1.5(7) no
O4 S1 O3 Ag1 . 2_556 -119.2(7) no
O1 S1 O3 Ag1 . 2_556 123.1(7) no
O1 Ag1 N1 C1 . . 166.1(3) no
N3 Ag1 N1 C1 2_565 . -21.7(3) no
O3 Ag1 N1 C1 2_556 . 60.6(3) no
O1 Ag1 N1 C1 2_656 . -121.4(3) no
O1 Ag1 N1 N2 . . -8.2(3) no
N3 Ag1 N1 N2 2_565 . 164.0(2) no
O3 Ag1 N1 N2 2_556 . -113.7(3) no
O1 Ag1 N1 N2 2_656 . 64.3(2) no
C1 N1 N2 C4 . . -1.7(5) no
Ag1 N1 N2 C4 . . 172.7(2) no
C1 N1 N2 Ag2 . . 178.9(2) no
Ag1 N1 N2 Ag2 . . -6.7(3) no
N4 Ag2 N2 C4 1_646 . 46.8(5) no
O2 Ag2 N2 C4 . . -113.7(3) no
O2 Ag2 N2 C4 2_646 . -23.3(3) no
N4 Ag2 N2 N1 1_646 . -133.8(3) no
O2 Ag2 N2 N1 . . 65.7(3) no
O2 Ag2 N2 N1 2_646 . 156.1(2) no
C5 N3 N4 C8 . . -2.4(5) no
Ag1 N3 N4 C8 2_565 . -177.5(2) no
C5 N3 N4 Ag2 . 1_464 164.3(2) no
Ag1 N3 N4 Ag2 2_565 1_464 -10.8(3) no
N2 N1 C1 C2 . . -1.1(5) no
Ag1 N1 C1 C2 . . -175.4(3) no
N1 C1 C2 C3 . . 2.7(5) no
N1 C1 C2 C6 . . -177.9(3) no
C1 C2 C3 C4 . . -1.5(5) no
C6 C2 C3 C4 . . 179.1(3) no
N1 N2 C4 C3 . . 2.9(5) no
Ag2 N2 C4 C3 . . -177.7(3) no
C2 C3 C4 N2 . . -1.2(5) no
N4 N3 C5 C6 . . -3.2(5) no
Ag1 N3 C5 C6 2_565 . 171.8(2) no
N3 C5 C6 C7 . . 6.2(5) no
N3 C5 C6 C2 . . -173.5(3) no
C3 C2 C6 C7 . . 22.7(5) no
C1 C2 C6 C7 . . -156.6(3) no
C3 C2 C6 C5 . . -157.7(3) no
C1 C2 C6 C5 . . 23.0(5) no
C5 C6 C7 C8 . . -3.7(5) no
C2 C6 C7 C8 . . 175.9(3) no
N3 N4 C8 C7 . . 4.7(5) no
Ag2 N4 C8 C7 1_464 . -161.3(3) no
C6 C7 C8 N4 . . -1.5(5) no
