#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/59/7005908.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_7005908
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         'C16 H6 Ag2 F14 N4 O4'
_chemical_formula_sum            'C16 H6 Ag2 F14 N4 O4'
_chemical_formula_weight         799.99
_chemical_name_common
;Silver(i) Heptafluorobutyrate 2:1 Complex with 4,4'-
Bipyridazine
;
_chemical_name_systematic
;
Silver(I) Heptafluorobutyrate 2:1 Complex with 4,4'-Bipyridazine
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.4273(11)
_cell_length_b                   28.4273(11)
_cell_length_c                   7.5353(3)
_cell_measurement_reflns_used    22669
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      5.48
_cell_volume                     5273.5(4)
_computing_cell_refinement       'SMART-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex CCD area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22669
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         5.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.8116
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3438
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0461
_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)+(0.1015P)²+12.7678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                2541
_reflns_number_total             3002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706731c.txt
_cod_data_source_block           (12)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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     '-R 3 '
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               7005908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.311885(14) 0.019376(12) 0.59013(4) 0.05492(18) Uani 1 1 d . . .
C1 C 0.34933(18) 0.11290(17) 1.0882(5) 0.0467(8) Uani 1 1 d . . .
H1A H 0.3695 0.1129 1.1854 0.056 Uiso 1 1 calc R . .
C3 C 0.3019(2) 0.1489(2) 0.9406(6) 0.0586(11) Uani 1 1 d . . .
H3A H 0.2888 0.1729 0.9293 0.070 Uiso 1 1 calc R . .
C2 C 0.32893(17) 0.14896(15) 1.0889(5) 0.0436(8) Uani 1 1 d . . .
N2 N 0.34134(15) 0.07901(14) 0.9563(4) 0.0475(7) Uani 1 1 d . . .
C5 C 0.23882(19) 0.0090(2) 0.2472(8) 0.0609(11) Uani 1 1 d D . .
N1 N 0.31273(16) 0.07811(15) 0.8134(5) 0.0512(8) Uani 1 1 d . . .
C4 C 0.2941(2) 0.1124(2) 0.8061(6) 0.0596(11) Uani 1 1 d . . .
H4A H 0.2748 0.1120 0.7059 0.072 Uiso 1 1 calc R . .
O1 O 0.26691(18) 0.04196(17) 0.3634(6) 0.0764(11) Uani 1 1 d . . .
O2 O 0.24405(15) -0.02590(16) 0.1693(6) 0.0723(10) Uani 1 1 d . . .
C6 C 0.1906(2) 0.0161(3) 0.1813(9) 0.094(2) Uani 1 1 d D . .
C7 C 0.1450(5) -0.0087(8) 0.3211(19) 0.304(7) Uani 0.60 1 d PDU . .
C8 C 0.0892(6) -0.0178(8) 0.265(3) 0.312(7) Uani 0.60 1 d PDU . .
F1 F 0.2035(8) 0.0680(4) 0.150(3) 0.185(12) Uani 0.60 1 d PD . .
F2 F 0.1675(9) -0.0137(9) 0.032(2) 0.28(2) Uani 0.60 1 d PD . .
F3 F 0.1527(6) 0.0021(7) 0.494(2) 0.306(7) Uani 0.60 1 d PDU . .
F4 F 0.1343(7) -0.0602(8) 0.290(4) 0.303(7) Uani 0.60 1 d PDU . .
F5 F 0.0941(6) 0.0216(7) 0.156(3) 0.307(7) Uani 0.60 1 d PDU . .
F6 F 0.0584(7) -0.0202(8) 0.404(3) 0.314(7) Uani 0.60 1 d PDU . .
F7 F 0.0615(7) -0.0663(7) 0.181(4) 0.322(7) Uani 0.60 1 d PDU . .
C7A C 0.1345(5) -0.0201(5) 0.252(2) 0.216(5) Uani 0.40 1 d PDU . .
C8A C 0.1402(8) -0.0171(7) 0.442(2) 0.224(5) Uani 0.40 1 d PDU . .
F1A F 0.2049(10) 0.0689(5) 0.215(3) 0.104(6) Uani 0.40 1 d PD . .
F2A F 0.1896(12) 0.0108(11) 0.0007(13) 0.141(8) Uani 0.40 1 d PD . .
F3A F 0.1179(6) -0.0708(4) 0.210(3) 0.216(5) Uani 0.40 1 d PDU . .
F4A F 0.1008(5) -0.0022(7) 0.217(4) 0.214(5) Uani 0.40 1 d PDU . .
F5A F 0.1635(8) -0.0462(8) 0.495(4) 0.227(5) Uani 0.40 1 d PDU . .
F6A F 0.0916(6) -0.0381(8) 0.528(4) 0.228(5) Uani 0.40 1 d PDU . .
F7A F 0.1711(7) 0.0346(6) 0.497(4) 0.225(5) Uani 0.40 1 d PDU . .
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'
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
N2 Ag1 O2 148.45(14) 8_544 6 ?
N2 Ag1 N1 118.05(13) 8_544 . ?
O2 Ag1 N1 87.61(15) 6 . ?
N2 Ag1 O1 101.61(13) 8_544 . ?
O2 Ag1 O1 91.89(15) 6 . ?
N1 Ag1 O1 97.82(14) . . ?
N2 Ag1 Ag1 90.87(9) 8_544 6 ?
O2 Ag1 Ag1 82.73(11) 6 6 ?
N1 Ag1 Ag1 66.42(9) . 6 ?
O1 Ag1 Ag1 163.44(11) . 6 ?
N2 Ag1 Ag1 70.12(8) 8_544 8_544 ?
O2 Ag1 Ag1 86.75(11) 6 8_544 ?
N1 Ag1 Ag1 170.04(9) . 8_544 ?
O1 Ag1 Ag1 74.18(11) . 8_544 ?
Ag1 Ag1 Ag1 120.864(16) 6 8_544 ?
N2 C1 C2 123.4(4) . . ?
C2 C3 C4 118.7(4) . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 C2 123.7(4) . 13_557 ?
C1 C2 C2 120.4(4) . 13_557 ?
C1 N2 N1 119.9(3) . . ?
C1 N2 Ag1 128.7(3) . 6 ?
N1 N2 Ag1 111.3(2) . 6 ?
O2 C5 O1 131.1(5) . . ?
O2 C5 C6 114.9(5) . . ?
O1 C5 C6 113.8(5) . . ?
C4 N1 N2 118.8(3) . . ?
C4 N1 Ag1 128.7(3) . . ?
N2 N1 Ag1 112.1(2) . . ?
N1 C4 C3 123.3(4) . . ?
C5 O1 Ag1 121.9(4) . . ?
C5 O2 Ag1 118.2(3) . 8_544 ?
F1 C6 F2 108.6(9) . . ?
F1A C6 F2A 106.6(9) . . ?
F1 C6 C7A 115.4(11) . . ?
F1A C6 C7A 108.6(12) . . ?
F2A C6 C7A 108.9(15) . . ?
F1 C6 C7 109.1(13) . . ?
F2 C6 C7 104.2(13) . . ?
F1 C6 C5 114.8(9) . . ?
F2 C6 C5 111.3(11) . . ?
C7 C6 C5 108.4(8) . . ?
F3 C7 F4 109.7(12) . . ?
F3 C7 C8 110.4(16) . . ?
F4 C7 C8 96.7(14) . . ?
F3 C7 C6 124.0(14) . . ?
F4 C7 C6 93.5(15) . . ?
C8 C7 C6 116.7(13) . . ?
F5 C8 F6 108.4(10) . . ?
F5 C8 F7 109.4(11) . . ?
F6 C8 F7 106.1(10) . . ?
F5 C8 C7 111.2(16) . . ?
F6 C8 C7 112.6(14) . . ?
F7 C8 C7 108.9(15) . . ?
F3A C7A F4A 116.4(11) . . ?
F3A C7A C8A 105.9(9) . . ?
F4A C7A C8A 104.8(19) . . ?
F7A C8A F5A 109.0(11) . . ?
F7A C8A F6A 107.4(10) . . ?
F5A C8A F6A 107.0(10) . . ?
F7A C8A C7A 111.2(18) . . ?
F5A C8A C7A 109.2(19) . . ?
F6A C8A C7A 112.9(19) . . ?
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 N2 2.266(3) 8_544 ?
Ag1 O2 2.325(4) 6 ?
Ag1 N1 2.362(3) . ?
Ag1 O1 2.405(4) . ?
Ag1 Ag1 3.0564(4) 6 ?
C1 N2 1.322(5) . ?
C1 C2 1.408(5) . ?
C3 C2 1.357(6) . ?
C3 C4 1.386(6) . ?
C2 C2 1.482(7) 13_557 ?
N2 N1 1.342(5) . ?
C5 O2 1.226(7) . ?
C5 O1 1.238(7) . ?
C5 C6 1.563(6) . ?
N1 C4 1.324(6) . ?
C6 F1 1.352(9) . ?
C6 F2 1.360(9) . ?
C6 F1A 1.368(9) . ?
C6 F2A 1.368(9) . ?
C6 C7A 1.498(10) . ?
C6 C7 1.541(10) . ?
C7 F3 1.332(10) . ?
C7 F4 1.360(10) . ?
C7 C8 1.534(7) . ?
C7 F4A 1.57(3) . ?
C7 F7A 1.70(3) . ?
C7 F3A 1.746(19) . ?
C8 C7A 1.33(2) . ?
C8 F5 1.339(10) . ?
C8 F6 1.344(10) . ?
C8 F7 1.355(10) . ?
C7A F3A 1.310(10) . ?
C7A F4A 1.319(10) . ?
C7A C8A 1.439(7) . ?
C8A F7A 1.344(10) . ?
C8A F5A 1.354(10) . ?
C8A F6A 1.363(10) . ?
