#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:45:54 +0100 (vie 25 de mar de 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005903.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_7005903
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         '(C24 H18 Ag4 N12), 4(B F4), (H2 O)'
_chemical_formula_sum            'C24 H20 Ag4 B4 F16 N12 O'
_chemical_formula_weight         1271.24
_chemical_name_common
;Silver(i) Tetrafluoroborate 4:3 Complex with 4,4'-
Bipyridazine Hydrate
;
_chemical_name_systematic
;
Silver(I) Tetrafluoroborate 4:3 Complex with 4,4'-Bipyridazine Hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.017(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6823(8)
_cell_length_b                   12.1323(7)
_cell_length_c                   14.6844(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      5.11
_cell_volume                     1888.9(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17163
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.6757
_exptl_absorpt_correction_T_min  0.6279
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0340
_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)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                3545
_reflns_number_total             4457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706731c.txt
_cod_data_source_block           (7)
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7005903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.41740(3) 0.57643(2) 0.15513(2) 0.03021(11) Uani 1 1 d . . .
Ag2 Ag 0.61457(3) 0.39720(3) 0.08458(2) 0.03347(11) Uani 1 1 d . . .
N1 N 0.4862(3) 0.4439(3) 0.2615(2) 0.0269(7) Uani 1 1 d . . .
N2 N 0.5838(3) 0.3862(3) 0.2365(2) 0.0272(7) Uani 1 1 d . . .
N3 N 0.8232(4) 0.0684(3) 0.5593(2) 0.0303(7) Uani 1 1 d . . .
N4 N 0.8080(3) 0.0547(3) 0.4673(2) 0.0254(7) Uani 1 1 d . . .
N5 N 0.5461(3) 0.2490(3) -0.0079(2) 0.0283(7) Uani 1 1 d . . .
N6 N 0.5385(3) 0.2593(3) -0.0997(2) 0.0293(7) Uani 1 1 d . . .
C1 C 0.4540(4) 0.4310(3) 0.3443(3) 0.0305(9) Uani 1 1 d . . .
H1A H 0.3849 0.4715 0.3604 0.037 Uiso 1 1 calc R . .
C2 C 0.5166(4) 0.3605(3) 0.4097(3) 0.0294(8) Uani 1 1 d . . .
H2A H 0.4910 0.3535 0.4684 0.035 Uiso 1 1 calc R . .
C3 C 0.6176(4) 0.3012(3) 0.3853(3) 0.0244(8) Uani 1 1 d . . .
C4 C 0.6475(4) 0.3180(3) 0.2958(3) 0.0273(8) Uani 1 1 d . . .
H4A H 0.7160 0.2791 0.2771 0.033 Uiso 1 1 calc R . .
C5 C 0.7733(5) 0.1555(4) 0.5953(3) 0.0352(10) Uani 1 1 d . . .
H5A H 0.7845 0.1639 0.6594 0.042 Uiso 1 1 calc R . .
C6 C 0.7046(4) 0.2353(4) 0.5419(3) 0.0331(9) Uani 1 1 d . . .
H6A H 0.6700 0.2962 0.5695 0.040 Uiso 1 1 calc R . .
C7 C 0.6887(4) 0.2230(3) 0.4480(3) 0.0249(8) Uani 1 1 d . . .
C8 C 0.7435(4) 0.1278(3) 0.4138(3) 0.0255(8) Uani 1 1 d . . .
H8A H 0.7336 0.1159 0.3500 0.031 Uiso 1 1 calc R . .
C9 C 0.5321(4) 0.1506(3) 0.0284(3) 0.0292(8) Uani 1 1 d . . .
H9A H 0.5400 0.1451 0.0927 0.035 Uiso 1 1 calc R . .
C10 C 0.5064(4) 0.0538(3) -0.0229(3) 0.0274(8) Uani 1 1 d . . .
C11 C 0.4938(7) 0.0670(4) -0.1170(4) 0.0528(15) Uani 1 1 d . . .
H11A H 0.4737 0.0070 -0.1565 0.063 Uiso 1 1 calc R . .
C12 C 0.5118(6) 0.1714(4) -0.1513(3) 0.0472(13) Uani 1 1 d . . .
H12A H 0.5045 0.1802 -0.2154 0.057 Uiso 1 1 calc R . .
B1 B 0.8549(6) 0.1755(6) 0.1340(4) 0.0493(15) Uani 1 1 d . . .
F1 F 0.8145(4) 0.2841(4) 0.1269(3) 0.0885(14) Uani 1 1 d . . .
F2 F 0.8201(4) 0.1178(5) 0.0534(3) 0.0905(15) Uani 1 1 d . . .
F3 F 0.8025(4) 0.1274(4) 0.2048(3) 0.0816(13) Uani 1 1 d . . .
F4 F 0.9859(3) 0.1729(3) 0.1516(3) 0.0608(9) Uani 1 1 d . . .
B2 B 0.1313(5) 0.6080(5) 0.2180(5) 0.0609(19) Uani 1 1 d D . .
F5 F 0.0167(6) 0.6284(8) 0.2462(6) 0.077(2) Uani 0.50 1 d PDU . .
F6 F 0.1688(10) 0.5028(6) 0.2282(8) 0.110(3) Uani 0.50 1 d PDU . .
F7 F 0.2177(9) 0.6883(8) 0.2245(7) 0.112(3) Uani 0.50 1 d PDU . .
F8 F 0.0859(11) 0.6029(10) 0.1185(5) 0.128(3) Uani 0.50 1 d PDU . .
F5A F 0.0701(8) 0.6725(7) 0.2781(6) 0.075(3) Uani 0.50 1 d PDU . .
F6A F 0.2137(9) 0.5456(8) 0.2717(8) 0.119(4) Uani 0.50 1 d PDU . .
F7A F 0.1926(9) 0.6747(9) 0.1627(7) 0.113(3) Uani 0.50 1 d PDU . .
F8A F 0.0427(9) 0.5542(9) 0.1605(7) 0.121(3) Uani 0.50 1 d PDU . .
O1 O 0.0374(14) 0.5648(13) -0.0246(13) 0.123(5) Uani 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
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
N6 Ag1 N1 144.16(13) 3_665 . ?
N6 Ag1 N3 122.34(13) 3_665 4_565 ?
N1 Ag1 N3 87.85(13) . 4_565 ?
N6 Ag1 Ag2 107.76(9) 3_665 . ?
N1 Ag1 Ag2 65.60(8) . . ?
N3 Ag1 Ag2 64.40(9) 4_565 . ?
N4 Ag2 N2 118.70(12) 2_655 . ?
N4 Ag2 N5 124.24(12) 2_655 . ?
N2 Ag2 N5 116.83(12) . . ?
N4 Ag2 F1 102.00(15) 2_655 . ?
N2 Ag2 F1 86.98(14) . . ?
N5 Ag2 F1 85.42(16) . . ?
N4 Ag2 Ag1 79.69(9) 2_655 . ?
N2 Ag2 Ag1 63.81(8) . . ?
N5 Ag2 Ag1 122.03(9) . . ?
F1 Ag2 Ag1 146.12(12) . . ?
C1 N1 N2 119.4(3) . . ?
C1 N1 Ag1 127.9(3) . . ?
N2 N1 Ag1 111.9(2) . . ?
C4 N2 N1 119.9(3) . . ?
C4 N2 Ag2 123.4(3) . . ?
N1 N2 Ag2 116.3(3) . . ?
C5 N3 N4 119.5(4) . . ?
C5 N3 Ag1 120.8(3) . 4_666 ?
N4 N3 Ag1 119.2(2) . 4_666 ?
C8 N4 N3 120.2(3) . . ?
C8 N4 Ag2 123.6(3) . 2_645 ?
N3 N4 Ag2 116.0(2) . 2_645 ?
C9 N5 N6 119.4(3) . . ?
C9 N5 Ag2 120.4(3) . . ?
N6 N5 Ag2 119.4(2) . . ?
C12 N6 N5 118.9(3) . . ?
C12 N6 Ag1 123.7(3) . 3_665 ?
N5 N6 Ag1 117.4(2) . 3_665 ?
N1 C1 C2 123.5(4) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C7 122.4(4) . . ?
C4 C3 C7 121.4(3) . . ?
N2 C4 C3 123.2(4) . . ?
N3 C5 C6 122.7(4) . . ?
C7 C6 C5 118.6(4) . . ?
C6 C7 C8 116.1(4) . . ?
C6 C7 C3 123.3(3) . . ?
C8 C7 C3 120.7(4) . . ?
N4 C8 C7 123.0(4) . . ?
N5 C9 C10 124.2(4) . . ?
C11 C10 C9 115.4(4) . . ?
C11 C10 C10 123.6(5) . 3_655 ?
C9 C10 C10 121.1(5) . 3_655 ?
C10 C11 C12 118.0(4) . . ?
N6 C12 C11 124.0(5) . . ?
F3 B1 F1 108.0(4) . . ?
F3 B1 F2 109.9(6) . . ?
F1 B1 F2 111.5(6) . . ?
F3 B1 F4 110.2(5) . . ?
F1 B1 F4 109.4(6) . . ?
F2 B1 F4 107.8(4) . . ?
B1 F1 Ag2 140.7(4) . . ?
F7 B2 F6 119.4(7) . . ?
F6A B2 F8A 116.8(7) . . ?
F7 B2 F5 119.0(7) . . ?
F6 B2 F5 114.0(7) . . ?
F6A B2 F7A 110.8(7) . . ?
F8A B2 F7A 105.3(6) . . ?
F6A B2 F5A 105.6(7) . . ?
F8A B2 F5A 108.5(6) . . ?
F7A B2 F5A 109.7(7) . . ?
F7 B2 F8 103.9(6) . . ?
F6 B2 F8 97.3(6) . . ?
F5 B2 F8 96.3(6) . . ?
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 N6 2.225(3) 3_665 ?
Ag1 N1 2.299(3) . ?
Ag1 N3 2.395(3) 4_565 ?
Ag1 Ag2 3.2820(5) . ?
Ag2 N4 2.252(3) 2_655 ?
Ag2 N2 2.298(3) . ?
Ag2 N5 2.317(3) . ?
Ag2 F1 2.550(4) . ?
N1 C1 1.313(6) . ?
N1 N2 1.344(5) . ?
N2 C4 1.327(5) . ?
N3 C5 1.322(6) . ?
N3 N4 1.350(5) . ?
N4 C8 1.322(5) . ?
N5 C9 1.324(5) . ?
N5 N6 1.346(5) . ?
N6 C12 1.319(6) . ?
C1 C2 1.394(6) . ?
C2 C3 1.379(5) . ?
C3 C4 1.404(6) . ?
C3 C7 1.468(5) . ?
C5 C6 1.397(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.414(5) . ?
C9 C10 1.404(6) . ?
C10 C11 1.381(7) . ?
C10 C10 1.482(7) 3_655 ?
C11 C12 1.385(7) . ?
B1 F3 1.370(7) . ?
B1 F1 1.386(8) . ?
B1 F2 1.387(8) . ?
B1 F4 1.392(8) . ?
B2 F7 1.337(8) . ?
B2 F6 1.341(8) . ?
B2 F6A 1.343(8) . ?
B2 F8A 1.356(8) . ?
B2 F5 1.362(7) . ?
B2 F7A 1.368(8) . ?
B2 F5A 1.400(7) . ?
B2 F8 1.483(8) . ?
