#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/59/7005902.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_7005902
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         'C12 H4 Ag2 F10 N4 O4'
_chemical_formula_sum            'C12 H4 Ag2 F10 N4 O4'
_chemical_formula_weight         673.93
_chemical_name_common
;Silver(i) Pentafluoropropionate 2:1 Complex with
Pyridazino(4,5-d)pyridazine
;
_chemical_name_systematic
;
Silver(I) Pentafluoropropionate 2:1 Complex with Pyridazino[4,5-d]pyridazine
;
_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                   25.2810(10)
_cell_length_b                   25.2810(10)
_cell_length_c                   7.4007(4)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      5.41
_cell_volume                     4096.3(3)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9710
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         5.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.6636
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                1835
_reflns_number_total             2208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706731c.txt
_cod_data_source_block           (6)
_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               7005902
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 0.366175(8) 0.980631(9) 0.01447(3) 0.03517(9) Uani 1 1 d . . .
O1 O 0.38482(10) 0.92168(9) 0.2306(3) 0.0468(5) Uani 1 1 d . . .
O2 O 0.30488(9) 0.89464(9) 0.4167(2) 0.0416(4) Uani 1 1 d . . .
N1 N 0.42786(9) 0.98637(10) -0.2514(3) 0.0325(4) Uani 1 1 d . . .
N2 N 0.57986(9) 0.97910(9) -0.6177(3) 0.0306(4) Uani 1 1 d . . .
C1 C 0.46752(11) 0.96871(12) -0.2761(3) 0.0331(5) Uani 1 1 d . . .
H1A H 0.4724 0.9459 -0.1858 0.040 Uiso 1 1 d R . .
C2 C 0.50378(10) 0.98252(11) -0.4344(3) 0.0267(5) Uani 1 1 d . . .
C3 C 0.54715(11) 0.96391(11) -0.4697(3) 0.0304(5) Uani 1 1 d . . .
H3A H 0.5526 0.9400 -0.3845 0.036 Uiso 1 1 d R . .
C4 C 0.34828(13) 0.89112(12) 0.3504(4) 0.0389(6) Uani 1 1 d . . .
C5 C 0.35867(15) 0.84066(15) 0.4410(4) 0.0512(7) Uani 1 1 d . . .
C6 C 0.31744(17) 0.77873(17) 0.3670(6) 0.0660(9) Uani 1 1 d . . .
F1 F 0.34789(11) 0.83822(10) 0.6256(3) 0.0739(6) Uani 1 1 d . . .
F2 F 0.41705(9) 0.85300(9) 0.4218(3) 0.0644(5) Uani 1 1 d . . .
F3 F 0.33053(14) 0.73827(11) 0.4438(5) 0.1164(11) Uani 1 1 d . . .
F4 F 0.32494(9) 0.77958(10) 0.1911(3) 0.0728(6) Uani 1 1 d . . .
F5 F 0.25906(9) 0.76189(9) 0.4010(4) 0.0847(7) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
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
O2 Ag1 N2 148.98(7) 8_664 15_554 ?
O2 Ag1 O1 102.38(7) 8_664 . ?
N2 Ag1 O1 99.02(7) 15_554 . ?
O2 Ag1 N1 88.17(7) 8_664 . ?
N2 Ag1 N1 107.81(7) 15_554 . ?
O1 Ag1 N1 104.74(7) . . ?
O2 Ag1 Ag1 79.73(5) 8_664 8_664 ?
N2 Ag1 Ag1 82.86(5) 15_554 8_664 ?
O1 Ag1 Ag1 170.51(5) . 8_664 ?
N1 Ag1 Ag1 65.94(5) . 8_664 ?
O2 Ag1 Ag1 94.67(5) 8_664 6_465 ?
N2 Ag1 Ag1 69.34(5) 15_554 6_465 ?
O1 Ag1 Ag1 75.36(5) . 6_465 ?
N1 Ag1 Ag1 177.07(5) . 6_465 ?
Ag1 Ag1 Ag1 113.858(8) 8_664 6_465 ?
C4 O1 Ag1 123.53(18) . . ?
C4 O2 Ag1 124.86(16) . 6_465 ?
C1 N1 N2 119.71(19) . 10_674 ?
C1 N1 Ag1 131.74(16) . . ?
N2 N1 Ag1 108.14(13) 10_674 . ?
C3 N2 N1 120.3(2) . 10_674 ?
C3 N2 Ag1 123.23(16) . 14_454 ?
N1 N2 Ag1 116.44(13) 10_674 14_454 ?
N1 C1 C2 123.1(2) . . ?
C2 C2 C3 117.3(3) 10_674 . ?
C2 C2 C1 117.1(3) 10_674 . ?
C3 C2 C1 125.6(2) . . ?
N2 C3 C2 122.5(2) . . ?
O1 C4 O2 130.5(3) . . ?
O1 C4 C5 115.9(3) . . ?
O2 C4 C5 113.6(2) . . ?
F2 C5 F1 106.3(2) . . ?
F2 C5 C6 108.3(3) . . ?
F1 C5 C6 107.3(3) . . ?
F2 C5 C4 111.9(3) . . ?
F1 C5 C4 110.3(2) . . ?
C6 C5 C4 112.6(3) . . ?
F4 C6 F5 108.6(3) . . ?
F4 C6 F3 110.0(3) . . ?
F5 C6 F3 109.2(3) . . ?
F4 C6 C5 109.2(3) . . ?
F5 C6 C5 110.3(3) . . ?
F3 C6 C5 109.6(3) . . ?
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 O2 2.2547(18) 8_664 ?
Ag1 N2 2.2591(19) 15_554 ?
Ag1 O1 2.3886(19) . ?
Ag1 N1 2.4693(19) . ?
Ag1 Ag1 3.1768(2) 8_664 ?
Ag1 Ag1 3.1770(2) 6_465 ?
O1 C4 1.234(3) . ?
O2 C4 1.245(3) . ?
N1 C1 1.298(3) . ?
N1 N2 1.382(3) 10_674 ?
N2 C3 1.309(3) . ?
C1 C2 1.419(3) . ?
C2 C2 1.389(4) 10_674 ?
C2 C3 1.417(3) . ?
C4 C5 1.575(4) . ?
C5 F2 1.355(4) . ?
C5 F1 1.388(4) . ?
C5 C6 1.485(5) . ?
C6 F4 1.314(4) . ?
C6 F5 1.340(4) . ?
C6 F3 1.348(4) . ?
