#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015988.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_2015988
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) (C6 H4 N4) (H2 O)] , H2 O'
_chemical_formula_moiety         'C6 H6 Ag2 N4 O5 S , H2 O'
_chemical_formula_sum            'C6 H8 Ag2 N4 O6 S'
_chemical_formula_weight         479.96
_chemical_name_systematic
;
Poly[[aqua-μ₄-pyridazino[4,5-d]pyridazine-μ₃-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                85.9270(10)
_cell_angle_beta                 74.334(2)
_cell_angle_gamma                68.8160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3733(2)
_cell_length_b                   8.7790(2)
_cell_length_c                   8.9006(3)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.38
_cell_volume                     587.14(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6007
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.531
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0224
_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)+(0.0217P)²+0.5168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2720
_reflns_number_total             3014
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3101.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015988
_cod_database_fobs_code          2015988
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 0.07035(3) 0.18878(2) 0.94153(2) 0.03112(7) Uani d . 1
Ag Ag2 0.28240(3) 0.45723(2) 0.86663(2) 0.03751(8) Uani d . 1
S S1 0.30795(8) 0.80639(7) 0.83821(7) 0.02769(13) Uani d . 1
O O1 0.3774(3) 0.6877(3) 0.7081(3) 0.0680(8) Uani d . 1
O O2 0.2782(4) 0.7169(4) 0.9820(4) 0.0780(9) Uani d . 1
O O3 0.4309(3) 0.8861(3) 0.8432(3) 0.0570(7) Uani d . 1
O O4 0.1358(3) 0.9262(2) 0.8268(3) 0.0419(5) Uani d . 1
O O5 0.5196(3) 0.1639(3) 0.8348(3) 0.0444(5) Uani d . 1
H H1W 0.4839 0.0839 0.8418 0.067 Uiso d . 1
H H2W 0.5500 0.1697 0.9173 0.067 Uiso d . 1
O O6 0.2345(4) 0.8173(3) 0.4422(3) 0.0604(6) Uani d . 1
H H3W 0.2755 0.7989 0.5218 0.091 Uiso d . 1
H H4W 0.3197 0.8088 0.3615 0.091 Uiso d . 1
N N1 0.1473(3) 0.2654(3) 0.6831(2) 0.0276(4) Uani d . 1
N N2 0.2176(3) 0.3877(2) 0.6554(2) 0.0256(4) Uani d . 1
N N3 0.1374(3) 0.2687(2) 0.1496(2) 0.0264(4) Uani d . 1
N N4 0.2034(3) 0.3934(2) 0.1233(2) 0.0258(4) Uani d . 1
C C1 0.1206(4) 0.2018(3) 0.5682(3) 0.0283(5) Uani d . 1
H H1 0.0779 0.1125 0.5884 0.034 Uiso calc R 1
C C2 0.1528(3) 0.2603(3) 0.4140(3) 0.0232(4) Uani d . 1
C C3 0.2201(3) 0.3845(3) 0.3869(2) 0.0210(4) Uani d . 1
C C4 0.2548(3) 0.4426(3) 0.5148(3) 0.0242(4) Uani d . 1
H H4 0.3074 0.5251 0.4975 0.029 Uiso calc R 1
C C5 0.1145(3) 0.2040(3) 0.2870(3) 0.0275(5) Uani d . 1
H H5 0.0704 0.1156 0.3025 0.033 Uiso calc R 1
C C6 0.2440(3) 0.4481(3) 0.2353(3) 0.0246(4) Uani d . 1
H H6 0.2916 0.5342 0.2140 0.029 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
N3 Ag1 N1 1_556 . 126.39(7) y
N3 Ag1 O4 1_556 1_545 133.04(7) y
N1 Ag1 O4 . 1_545 84.30(8) y
N3 Ag1 O2 1_556 2_567 105.18(9) y
N1 Ag1 O2 . 2_567 104.87(8) y
O4 Ag1 O2 1_545 2_567 97.94(9) y
N3 Ag1 O4 1_556 2_567 81.48(7) y
N1 Ag1 O4 . 2_567 150.62(7) y
O4 Ag1 O4 1_545 2_567 80.86(8) no
O2 Ag1 O4 2_567 2_567 52.93(7) y
N3 Ag1 Ag2 1_556 . 63.80(5) no
N1 Ag1 Ag2 . . 62.67(5) no
O4 Ag1 Ag2 1_545 . 132.32(6) no
O2 Ag1 Ag2 2_567 . 122.16(7) no
O4 Ag1 Ag2 2_567 . 142.90(4) no
N2 Ag2 N4 . 1_556 130.29(7) y
N2 Ag2 O2 . . 136.82(7) y
N4 Ag2 O2 1_556 . 83.34(8) y
N2 Ag2 O5 . . 85.30(7) y
N4 Ag2 O5 1_556 . 84.55(7) no
O2 Ag2 O5 . . 129.78(8) y
N2 Ag2 O1 . . 89.94(8) y
N4 Ag2 O1 1_556 . 137.17(8) y
O2 Ag2 O1 . . 54.11(8) y
O5 Ag2 O1 . . 117.25(7) y
O3 S1 O1 . . 112.14(17) no
O3 S1 O2 . . 109.02(17) no
O1 S1 O2 . . 107.1(2) no
O3 S1 O4 . . 111.27(13) no
O1 S1 O4 . . 108.93(14) no
O2 S1 O4 . . 108.18(16) no
S1 O1 Ag2 . . 96.28(15) no
S1 O2 Ag2 . . 99.18(17) no
S1 O4 Ag1 . 1_565 112.96(11) no
Ag2 O5 H1W . . 117.8 no
Ag2 O5 H2W . . 95.3 no
H1W O5 H2W . . 108.4 no
H3W O6 H4W . . 108.4 no
C1 N1 N2 . . 120.0(2) no
C1 N1 Ag1 . . 122.86(16) no
N2 N1 Ag1 . . 117.06(14) no
C4 N2 N1 . . 120.26(19) no
C4 N2 Ag2 . . 125.96(16) no
N1 N2 Ag2 . . 113.51(13) no
C5 N3 N4 . . 120.2(2) no
C5 N3 Ag1 . 1_554 123.82(16) no
N4 N3 Ag1 . 1_554 115.96(14) no
C6 N4 N3 . . 120.33(19) no
C6 N4 Ag2 . 1_554 123.93(16) no
N3 N4 Ag2 . 1_554 114.74(14) no
N1 C1 C2 . . 122.1(2) no
N1 C1 H1 . . 118.9 no
C2 C1 H1 . . 118.9 no
C3 C2 C5 . . 117.6(2) no
C3 C2 C1 . . 117.8(2) no
C5 C2 C1 . . 124.6(2) no
C2 C3 C6 . . 117.8(2) no
C2 C3 C4 . . 117.4(2) no
C6 C3 C4 . . 124.8(2) no
N2 C4 C3 . . 122.3(2) no
N2 C4 H4 . . 118.8 no
C3 C4 H4 . . 118.8 no
N3 C5 C2 . . 122.0(2) no
N3 C5 H5 . . 119.0 no
C2 C5 H5 . . 119.0 no
N4 C6 C3 . . 122.1(2) no
N4 C6 H6 . . 119.0 no
C3 C6 H6 . . 119.0 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 N3 1_556 2.295(2) y
Ag1 N1 . 2.335(2) y
Ag1 O4 1_545 2.403(2) y
Ag1 O2 2_567 2.632(3) y
Ag1 O4 2_567 2.700(2) y
Ag1 Ag2 . 3.3635(3) no
Ag2 N2 . 2.2703(19) y
Ag2 N4 1_556 2.2890(19) y
Ag2 O2 . 2.551(4) y
Ag2 O5 . 2.600(2) y
Ag2 O1 . 2.621(3) y
S1 O3 . 1.449(2) no
S1 O1 . 1.461(2) no
S1 O2 . 1.464(2) no
S1 O4 . 1.471(2) no
O5 H1W . 0.8500 no
O5 H2W . 0.8500 no
O6 H3W . 0.8500 no
O6 H4W . 0.8500 no
N1 C1 . 1.304(3) no
N1 N2 . 1.379(3) no
N2 C4 . 1.307(3) no
N3 C5 . 1.307(3) no
N3 N4 . 1.375(3) no
N4 C6 . 1.308(3) no
C1 C2 . 1.421(3) no
C1 H1 . 0.9600 no
C2 C3 . 1.377(3) no
C2 C5 . 1.420(3) no
C3 C6 . 1.415(3) no
C3 C4 . 1.417(3) no
C4 H4 . 0.9600 no
C5 H5 . 0.9600 no
C6 H6 . 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 O3 1_545 0.85 1.94 2.785(3) 173
O5 H2W O3 2_667 0.85 2.19 2.985(4) 156
O5 H2W O2 2_667 0.85 2.39 3.104(4) 142
O6 H3W O1 . 0.85 2.09 2.914(4) 164
O6 H4W O5 2_666 0.85 1.96 2.792(3) 167
C4 H4 O6 . 0.96 2.46 3.260(4) 141
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
N3 Ag1 Ag2 N2 1_556 . -179.14(8) no
N1 Ag1 Ag2 N2 . . 3.82(8) no
O4 Ag1 Ag2 N2 1_545 . 55.37(9) no
O2 Ag1 Ag2 N2 2_567 . -87.12(10) no
O4 Ag1 Ag2 N2 2_567 . -156.68(9) no
N3 Ag1 Ag2 N4 1_556 1_556 -4.74(8) no
N1 Ag1 Ag2 N4 . 1_556 178.21(8) no
O4 Ag1 Ag2 N4 1_545 1_556 -130.24(9) no
O2 Ag1 Ag2 N4 2_567 1_556 87.28(10) no
O4 Ag1 Ag2 N4 2_567 1_556 17.71(9) no
N3 Ag1 Ag2 O2 1_556 . -43.36(11) no
N1 Ag1 Ag2 O2 . . 139.59(11) no
O4 Ag1 Ag2 O2 1_545 . -168.86(11) no
O2 Ag1 Ag2 O2 2_567 . 48.66(15) no
O4 Ag1 Ag2 O2 2_567 . -20.91(11) no
N3 Ag1 Ag2 O5 1_556 . 87.91(8) no
N1 Ag1 Ag2 O5 . . -89.13(8) no
O4 Ag1 Ag2 O5 1_545 . -37.58(8) no
O2 Ag1 Ag2 O5 2_567 . 179.93(9) no
O4 Ag1 Ag2 O5 2_567 . 110.37(8) no
N3 Ag1 Ag2 O1 1_556 . -156.75(13) no
N1 Ag1 Ag2 O1 . . 26.20(14) no
O4 Ag1 Ag2 O1 1_545 . 77.75(14) no
O2 Ag1 Ag2 O1 2_567 . -64.73(14) no
O4 Ag1 Ag2 O1 2_567 . -134.30(14) no
O3 S1 O1 Ag2 . . 136.17(12) no
O2 S1 O1 Ag2 . . 16.59(17) no
O4 S1 O1 Ag2 . . -100.21(13) no
N2 Ag2 O1 S1 . . 143.13(13) no
N4 Ag2 O1 S1 1_556 . -18.70(19) no
O2 Ag2 O1 S1 . . -11.14(11) no
O5 Ag2 O1 S1 . . -132.19(11) no
Ag1 Ag2 O1 S1 . . 122.76(11) no
O3 S1 O2 Ag2 . . -138.75(13) no
O1 S1 O2 Ag2 . . -17.18(17) no
O4 S1 O2 Ag2 . . 100.12(13) no
N2 Ag2 O2 S1 . . -28.2(2) no
N4 Ag2 O2 S1 1_556 . -173.97(16) no
O5 Ag2 O2 S1 . . 108.84(14) no
O1 Ag2 O2 S1 . . 11.20(12) no
Ag1 Ag2 O2 S1 . . -139.42(10) no
O3 S1 O4 Ag1 . 1_565 -27.90(19) no
O1 S1 O4 Ag1 . 1_565 -152.04(16) no
O2 S1 O4 Ag1 . 1_565 91.82(18) no
N3 Ag1 N1 C1 1_556 . 172.66(19) no
O4 Ag1 N1 C1 1_545 . 31.5(2) no
O2 Ag1 N1 C1 2_567 . -65.2(2) no
O4 Ag1 N1 C1 2_567 . -28.3(3) no
Ag2 Ag1 N1 C1 . . 175.9(2) no
N3 Ag1 N1 N2 1_556 . -9.7(2) no
O4 Ag1 N1 N2 1_545 . -150.87(17) no
O2 Ag1 N1 N2 2_567 . 112.40(18) no
O4 Ag1 N1 N2 2_567 . 149.31(14) no
Ag2 Ag1 N1 N2 . . -6.46(14) no
C1 N1 N2 C4 . . 1.3(3) no
Ag1 N1 N2 C4 . . -176.35(17) no
C1 N1 N2 Ag2 . . -173.04(19) no
Ag1 N1 N2 Ag2 . . 9.3(2) no
N4 Ag2 N2 C4 1_556 . 173.12(18) no
O2 Ag2 N2 C4 . . 40.2(3) no
O5 Ag2 N2 C4 . . -108.1(2) no
O1 Ag2 N2 C4 . . 9.3(2) no
Ag1 Ag2 N2 C4 . . 179.8(2) no
N4 Ag2 N2 N1 1_556 . -12.9(2) no
O2 Ag2 N2 N1 . . -145.85(17) no
O5 Ag2 N2 N1 . . 65.87(16) no
O1 Ag2 N2 N1 . . -176.77(16) no
Ag1 Ag2 N2 N1 . . -6.27(14) no
C5 N3 N4 C6 . . 0.1(3) no
Ag1 N3 N4 C6 1_554 . 179.44(17) no
C5 N3 N4 Ag2 . 1_554 169.06(18) no
Ag1 N3 N4 Ag2 1_554 1_554 -11.6(2) no
N2 N1 C1 C2 . . -3.5(4) no
Ag1 N1 C1 C2 . . 174.01(18) no
N1 C1 C2 C3 . . 2.3(4) no
N1 C1 C2 C5 . . -175.3(2) no
C5 C2 C3 C6 . . 0.8(3) no
C1 C2 C3 C6 . . -177.0(2) no
C5 C2 C3 C4 . . 178.7(2) no
C1 C2 C3 C4 . . 1.0(3) no
N1 N2 C4 C3 . . 2.1(3) no
Ag2 N2 C4 C3 . . 175.69(16) no
C2 C3 C4 N2 . . -3.2(3) no
C6 C3 C4 N2 . . 174.7(2) no
N4 N3 C5 C2 . . 1.2(4) no
Ag1 N3 C5 C2 1_554 . -178.12(18) no
C3 C2 C5 N3 . . -1.6(4) no
C1 C2 C5 N3 . . 176.0(2) no
N3 N4 C6 C3 . . -0.9(4) no
Ag2 N4 C6 C3 1_554 . -168.84(16) no
C2 C3 C6 N4 . . 0.5(4) no
C4 C3 C6 N4 . . -177.4(2) no
