#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/15/7101569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101569
loop_
_publ_author_name
I.Gural'skiy
P.V.Solntsev
H.Krautscheid
K.V.Domasevitch
_publ_section_title
;
Metal-organic frameworks exhibiting strong anion-pi interactions
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b612660j
_journal_year                    2006
_chemical_formula_moiety         'C6 H6 Ag N4 O, C H3 O3 S, H2 O'
_chemical_formula_sum            'C7 H11 Ag N4 O5 S'
_chemical_formula_weight         371.13
_chemical_name_systematic
;
Silver(I) Methanesulfonate Complex with Pyridazino[4,5-d]pyridazine, Dihydrate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   7.4389(5)
_cell_length_b                   10.5720(10)
_cell_length_c                   14.7775(10)
_cell_measurement_reflns_used    2762
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      3.07
_cell_volume                     1162.16(16)
_computing_cell_refinement       'IPDS Software (Stoe&Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe&Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe&Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.7631
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                2309
_reflns_number_total             2762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612660j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               7101569
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag -0.03506(3) -0.235654(14) 1.499506(15) 0.02655(6) Uani 1 1 d .
S1 S 0.30029(9) -0.24839(5) 1.11585(4) 0.02386(13) Uani 1 1 d .
O1 O 0.4673(3) -0.2109(2) 1.15874(13) 0.0403(5) Uani 1 1 d .
O2 O 0.2993(4) -0.38163(17) 1.09396(15) 0.0483(7) Uani 1 1 d .
O3 O 0.1455(3) -0.2116(2) 1.16794(13) 0.0403(5) Uani 1 1 d .
O4 O -0.2936(3) -0.07517(17) 1.52752(13) 0.0363(5) Uani 1 1 d .
H1 H -0.2886 -0.0213 1.4886 0.054 Uiso 1 1 d R
H2 H -0.2850 -0.0418 1.5777 0.054 Uiso 1 1 d R
O5 O -0.1978(3) -0.09530(18) 1.17482(14) 0.0382(5) Uani 1 1 d .
H3 H -0.2814 -0.1402 1.1661 0.057 Uiso 1 1 d R
H4 H -0.1022 -0.1385 1.1673 0.057 Uiso 1 1 d R
N1 N 0.1381(3) -0.10306(19) 1.39279(14) 0.0238(5) Uani 1 1 d .
N2 N 0.3203(3) -0.1225(2) 1.38997(14) 0.0243(5) Uani 1 1 d .
N3 N 0.1826(3) 0.17613(19) 1.13839(13) 0.0253(5) Uani 1 1 d .
N4 N 0.3651(4) 0.15679(19) 1.13577(13) 0.0246(5) Uani 1 1 d .
C1 C 0.0616(4) -0.0248(2) 1.33602(16) 0.0234(6) Uani 1 1 d .
H1A H -0.0621 -0.0130 1.3391 0.028 Uiso 1 1 d R
C2 C 0.1619(4) 0.0434(2) 1.26971(15) 0.0200(5) Uani 1 1 d .
C3 C 0.0861(4) 0.1242(2) 1.20291(16) 0.0233(6) Uani 1 1 d .
H3A H -0.0364 0.1413 1.2054 0.028 Uiso 1 1 d R
C4 C 0.4194(4) -0.0624(2) 1.33046(16) 0.0224(6) Uani 1 1 d .
H4A H 0.5427 -0.0771 1.3295 0.027 Uiso 1 1 d R
C5 C 0.3445(4) 0.0242(2) 1.26688(15) 0.0202(5) Uani 1 1 d .
C6 C 0.4432(4) 0.0870(2) 1.19806(17) 0.0233(6) Uani 1 1 d .
H6A H 0.5677 0.0785 1.1970 0.028 Uiso 1 1 d R
C7 C 0.2910(5) -0.1647(3) 1.01295(19) 0.0447(8) Uani 1 1 d .
H7A H 0.1732 -0.1737 0.9872 0.067 Uiso 1 1 d R
H7B H 0.3790 -0.1970 0.9714 0.067 Uiso 1 1 d R
H7C H 0.3157 -0.0767 1.0232 0.067 Uiso 1 1 d R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ag1 N1 174.41(8) 3_448 .
N2 Ag1 N3 97.00(8) 3_448 4_547
N1 Ag1 N3 85.42(7) . 4_547
N2 Ag1 N4 83.73(7) 3_448 2
N1 Ag1 N4 93.48(8) . 2
N3 Ag1 N4 175.56(8) 4_547 2
N2 Ag1 O4 88.20(7) 3_448 .
N1 Ag1 O4 96.73(7) . .
N3 Ag1 O4 92.79(7) 4_547 .
N4 Ag1 O4 91.61(7) 2 .
O3 S1 O2 112.28(15) . .
O3 S1 O1 112.22(14) . .
O2 S1 O1 111.62(15) . .
O3 S1 C7 107.15(15) . .
O2 S1 C7 107.24(14) . .
O1 S1 C7 105.89(15) . .
C1 N1 N2 120.3(2) . .
C1 N1 Ag1 122.7(2) . .
N2 N1 Ag1 116.70(15) . .
C4 N2 N1 120.2(2) . .
C4 N2 Ag1 119.59(19) . 3_548
N1 N2 Ag1 120.17(15) . 3_548
C3 N3 N4 119.9(2) . .
C3 N3 Ag1 120.6(2) . 4_557
N4 N3 Ag1 117.86(14) . 4_557
C6 N4 N3 120.0(2) . .
C6 N4 Ag1 121.5(2) . 2_554
N3 N4 Ag1 117.99(14) . 2_554
N1 C1 C2 122.2(3) . .
C5 C2 C3 117.4(2) . .
C5 C2 C1 117.6(2) . .
C3 C2 C1 124.9(3) . .
N3 C3 C2 122.6(3) . .
N2 C4 C5 122.2(3) . .
C2 C5 C6 117.7(2) . .
C2 C5 C4 117.5(2) . .
C6 C5 C4 124.8(3) . .
N4 C6 C5 122.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.464(2) 3_448
Ag1 N1 2.472(2) .
Ag1 N3 2.495(2) 4_547
Ag1 N4 2.520(2) 2
Ag1 O4 2.598(2) .
S1 O3 1.438(2) .
S1 O2 1.4453(19) .
S1 O1 1.450(2) .
S1 C7 1.761(3) .
N1 C1 1.309(3) .
N1 N2 1.371(4) .
N2 C4 1.312(3) .
N3 C3 1.313(3) .
N3 N4 1.374(4) .
N4 C6 1.315(3) .
C1 C2 1.427(3) .
C2 C5 1.374(4) .
C2 C3 1.422(3) .
C4 C5 1.426(3) .
C5 C6 1.419(3) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Ag1 N1 C1 174.7(7) 3_448 .
N3 Ag1 N1 C1 58.72(19) 4_547 .
N4 Ag1 N1 C1 -125.59(19) 2 .
O4 Ag1 N1 C1 -33.6(2) . .
N2 Ag1 N1 N2 0.0(9) 3_448 .
N3 Ag1 N1 N2 -115.94(17) 4_547 .
N4 Ag1 N1 N2 59.75(18) 2 .
O4 Ag1 N1 N2 151.79(17) . .
C1 N1 N2 C4 0.2(4) . .
Ag1 N1 N2 C4 175.04(18) . .
C1 N1 N2 Ag1 177.86(17) . 3_548
Ag1 N1 N2 Ag1 -7.3(2) . 3_548
C3 N3 N4 C6 -0.4(3) . .
Ag1 N3 N4 C6 -165.72(18) 4_557 .
C3 N3 N4 Ag1 172.31(17) . 2_554
Ag1 N3 N4 Ag1 7.0(2) 4_557 2_554
N2 N1 C1 C2 -0.2(4) . .
Ag1 N1 C1 C2 -174.71(17) . .
N1 C1 C2 C5 0.1(4) . .
N1 C1 C2 C3 176.3(2) . .
N4 N3 C3 C2 -2.5(4) . .
Ag1 N3 C3 C2 162.50(18) 4_557 .
C5 C2 C3 N3 2.4(4) . .
C1 C2 C3 N3 -173.8(2) . .
N1 N2 C4 C5 -0.1(4) . .
Ag1 N2 C4 C5 -177.77(18) 3_548 .
C3 C2 C5 C6 0.4(3) . .
C1 C2 C5 C6 176.9(2) . .
C3 C2 C5 C4 -176.5(2) . .
C1 C2 C5 C4 0.0(3) . .
N2 C4 C5 C2 0.0(4) . .
N2 C4 C5 C6 -176.6(2) . .
N3 N4 C6 C5 3.2(4) . .
Ag1 N4 C6 C5 -169.20(17) 2_554 .
C2 C5 C6 N4 -3.2(4) . .
C4 C5 C6 N4 173.4(2) . .
