#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/58/7005898.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_7005898
loop_
_publ_author_name
'Konstantin V. Domasevitch'
'Pavlo V. Solntsev'
'Il'ya A. Gural'skiy'
'Harald Krautscheid'
'Eduard B. Rusanov'
'Alexander N. Chernega'
'Judith A. K. Howard'
_publ_section_title
;
 Silver(I) ions bridged by pyridazine: doubling the ligand
 functionality for the design of unusual 3D coordination frameworks.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3893
_journal_page_last               3905
_journal_paper_doi               10.1039/b706731c
_journal_year                    2007
_chemical_formula_moiety         '2(C15 H10 Ag2 N10), F6 Si, 2(B F4), 4(H2 O)'
_chemical_formula_sum            'C30 H28 Ag4 B2 F14 N20 O4 Si'
_chemical_formula_weight         1479.91
_chemical_name_common
;
Silver(i) Hexaflurosilicate Tetrafluoroborate Complex with
Pyridazino(4,5-d)pyridazine Hydrate
;
_chemical_name_systematic
;
Silver(I) Hexaflurosilicate Tetrafluoroborate Complex with
Pyridazino[4,5-d]pyridazine Hydrate
;
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   17.0801(11)
_cell_length_b                   17.0782(11)
_cell_length_c                   7.5920(7)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      5.34
_cell_volume                     2214.6(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5722
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         5.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0419
_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)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1870
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706731c.txt
_cod_data_source_block           (2)
_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_original_sg_symbol_Hall     '-P 2 2n '
_cod_original_sg_symbol_H-M      'P n n m '
_cod_database_code               7005898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.81416(3) 0.18978(3) 0.24346(4) 0.02393(18) Uani 1 1 d . . .
Si1 Si 0.5000 0.0000 0.0000 0.0557(11) Uani 1 4 d S . .
B1 B 0.6559(8) 0.3557(6) 0.5000 0.048(3) Uani 1 2 d SD . .
F1 F 0.7153(4) 0.3012(4) 0.5000 0.0571(17) Uani 1 2 d SD . .
F2 F 0.5803(5) 0.3259(6) 0.5000 0.086(3) Uani 1 2 d S . .
F3 F 0.6584(7) 0.3980(6) 0.6469(7) 0.325(14) Uani 1 1 d D . .
F4 F 0.5000 0.0000 0.2143(16) 0.261(14) Uani 1 2 d S . .
F5 F 0.5848(7) 0.0365(7) 0.0000 0.127(4) Uani 1 2 d S . .
F6 F 0.4504(7) 0.0817(6) 0.0000 0.116(4) Uani 1 2 d S . .
O1 O 1.0864(7) 0.0773(7) 0.5000 0.090(3) Uani 1 2 d S . .
O2 O 0.4619(7) -0.1072(8) 0.5000 0.092(4) Uani 1 2 d S . .
N1 N 0.9031(3) 0.1005(3) 0.0904(6) 0.0274(9) Uani 1 1 d . . .
N2 N 0.6932(3) 0.1931(3) 0.0913(7) 0.0293(12) Uani 1 1 d . . .
N3 N 0.4214(3) 0.2627(3) 0.0929(7) 0.0270(11) Uani 1 1 d . . .
N4 N 0.8408(4) 0.3208(3) 0.0909(8) 0.0403(14) Uani 1 1 d . . .
N5 N 0.7499(4) 0.5858(3) 0.0874(7) 0.0348(14) Uani 1 1 d . . .
C1 C 0.9487(5) 0.0530(4) 0.1757(8) 0.0355(13) Uani 1 1 d . . .
H1A H 0.9478 0.0537 0.2995 0.043 Uiso 1 1 calc R . .
C2 C 1.0000 0.0000 0.0883(10) 0.0321(17) Uani 1 2 d S . .
C3 C 0.6269(4) 0.2049(4) 0.1747(10) 0.0309(14) Uani 1 1 d . . .
H3A H 0.6276 0.2014 0.2983 0.037 Uiso 1 1 calc R . .
C4 C 0.5554(4) 0.2220(3) 0.0943(8) 0.0230(12) Uani 1 1 d . . .
C5 C 0.4852(3) 0.2431(4) 0.1731(9) 0.0281(14) Uani 1 1 d . . .
H5A H 0.4839 0.2432 0.2969 0.034 Uiso 1 1 calc R . .
C6 C 0.8241(5) 0.3864(4) 0.1778(11) 0.0393(17) Uani 1 1 d . . .
H6A H 0.8263 0.3864 0.3015 0.047 Uiso 1 1 calc R . .
C7 C 0.8027(4) 0.4568(4) 0.0875(10) 0.0330(15) Uani 1 1 d . . .
C8 C 0.7755(5) 0.5238(4) 0.1820(12) 0.0372(17) Uani 1 1 d . . .
H8A H 0.7754 0.5247 0.3058 0.045 Uiso 1 1 calc 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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'
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
_geom_angle_publ_flag
N3 Ag1 N2 157.9(2) 4 . ?
N3 Ag1 N1 88.98(17) 4 . ?
N2 Ag1 N1 108.98(18) . . ?
N3 Ag1 N5 108.68(16) 4 3_645 ?
N2 Ag1 N5 83.34(19) . 3_645 ?
N1 Ag1 N5 94.26(18) . 3_645 ?
N3 Ag1 N4 78.4(2) 4 . ?
N2 Ag1 N4 85.0(2) . . ?
N1 Ag1 N4 102.67(18) . . ?
N5 Ag1 N4 161.87(19) 3_645 . ?
F5 Si1 F5 180.0(8) . 5_655 ?
F5 Si1 F4 90.0 . . ?
F5 Si1 F4 90.0 5_655 . ?
F5 Si1 F4 90.0 . 5_655 ?
F5 Si1 F4 90.0 5_655 5_655 ?
F4 Si1 F4 180.0 . 5_655 ?
F5 Si1 F6 82.0(7) . 5_655 ?
F5 Si1 F6 98.0(7) 5_655 5_655 ?
F4 Si1 F6 90.0 . 5_655 ?
F4 Si1 F6 90.0 5_655 5_655 ?
F5 Si1 F6 98.0(7) . . ?
F5 Si1 F6 82.0(7) 5_655 . ?
F4 Si1 F6 90.0 . . ?
F4 Si1 F6 90.0 5_655 . ?
F6 Si1 F6 180.0(9) 5_655 . ?
F3 B1 F3 114.1(10) . 6_556 ?
F3 B1 F1 110.1(7) . . ?
F3 B1 F1 110.1(7) 6_556 . ?
F3 B1 F2 103.2(8) . . ?
F3 B1 F2 103.2(8) 6_556 . ?
F1 B1 F2 116.0(10) . . ?
C1 N1 N1 120.0(3) . 6 ?
C1 N1 Ag1 121.7(4) . . ?
N1 N1 Ag1 118.36(10) 6 . ?
C3 N2 N2 118.8(4) . 6 ?
C3 N2 Ag1 121.4(5) . . ?
N2 N2 Ag1 119.21(13) 6 . ?
C5 N3 N3 118.1(4) . 6 ?
C5 N3 Ag1 119.7(4) . 4_455 ?
N3 N3 Ag1 121.79(13) 6 4_455 ?
C6 N4 N4 119.7(4) . 6 ?
C6 N4 Ag1 118.2(5) . . ?
N4 N4 Ag1 116.90(14) 6 . ?
N5 N5 C8 122.1(4) 6 . ?
N5 N5 Ag1 121.62(13) 6 3_655 ?
C8 N5 Ag1 115.7(5) . 3_655 ?
N1 C1 C2 122.2(5) . . ?
C2 C2 C1 117.8(4) 5_755 2_755 ?
C2 C2 C1 117.8(4) 5_755 . ?
C1 C2 C1 124.5(7) 2_755 . ?
N2 C3 C4 125.1(7) . . ?
C5 C4 C3 128.4(6) . . ?
C5 C4 C4 115.5(4) . 6 ?
C3 C4 C4 115.9(4) . 6 ?
N3 C5 C4 126.3(6) . . ?
N4 C6 C7 121.6(7) . . ?
C7 C7 C8 120.2(4) 6 . ?
C7 C7 C6 118.6(4) 6 . ?
C8 C7 C6 121.0(7) . . ?
N5 C8 C7 117.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.358(5) 4 ?
Ag1 N2 2.368(5) . ?
Ag1 N1 2.447(4) . ?
Ag1 N5 2.449(5) 3_645 ?
Ag1 N4 2.561(6) . ?
Si1 F5 1.577(11) . ?
Si1 F5 1.577(11) 5_655 ?
Si1 F4 1.627(12) . ?
Si1 F4 1.627(12) 5_655 ?
Si1 F6 1.633(11) 5_655 ?
Si1 F6 1.633(11) . ?
B1 F3 1.329(6) . ?
B1 F3 1.329(6) 6_556 ?
B1 F1 1.377(11) . ?
B1 F2 1.388(17) . ?
N1 C1 1.296(7) . ?
N1 N1 1.372(8) 6 ?
N2 C3 1.314(8) . ?
N2 N2 1.386(11) 6 ?
N3 C5 1.291(8) . ?
N3 N3 1.411(11) 6 ?
N3 Ag1 2.358(5) 4_455 ?
N4 C6 1.331(9) . ?
N4 N4 1.380(13) 6 ?
N5 N5 1.327(11) 6 ?
N5 C8 1.352(9) . ?
N5 Ag1 2.449(5) 3_655 ?
C1 C2 1.425(6) . ?
C2 C2 1.340(15) 5_755 ?
C2 C1 1.425(6) 2_755 ?
C3 C4 1.395(9) . ?
C4 C5 1.388(8) . ?
C4 C4 1.432(13) 6 ?
C6 C7 1.432(9) . ?
C7 C7 1.328(15) 6 ?
C7 C8 1.428(10) . ?
