#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/72/2207245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207245
loop_
_publ_author_name
'Wang, Le'
'Dong, Yu-Bin'
'Ma, Jian-Ping'
'Huang, Ru-Qi'
_publ_section_title
;μ-(Furan-2-carbaldehyde
 azine)-1κ²O,N:2κ²N',O'-bis[(furan-2-carbaldehyde
 azine-κ²N,O)silver(I)] bis(hexafluorophosphate): an unusual
 complex containing two metal atoms and three ligands
;
_journal_coeditor_code           HB6291
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2369
_journal_page_last               m2370
_journal_paper_doi               10.1107/S1600536805033611
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag2 (C10 H8 N2 O2)3] (P1 F6)2'
_chemical_formula_moiety         'C30 H24 Ag2 N6 O6 2+, 2F6 P -'
_chemical_formula_sum            'C30 H24 Ag2 F12 N6 O6 P2'
_chemical_formula_weight         1070.23
_chemical_name_systematic
;μ-(furan-2-carbaldehyde
 azine)-1κ²O,N:2κ²N',O'-bis[(furan-2-carbaldehyde
azine-κ²N,O)silver(I)]
 bis(hexafluorophosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.829(3)
_cell_angle_beta                 98.144(3)
_cell_angle_gamma                117.247(2)
_cell_formula_units_Z            1
_cell_length_a                   9.414(2)
_cell_length_b                   9.943(2)
_cell_length_c                   11.332(3)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.34
_cell_volume                     920.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0441
_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)+(0.0581P)²+0.2485P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2888
_reflns_number_total             3346
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6291.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C30 H24 Ag2 F12 N6 O6 P2 '
_cod_database_code               2207245
_cod_database_fobs_code          2207245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ag1 0.30672(4) 0.20342(4) 0.39553(3) 0.04468(15) Uani d . 1 Ag
N1 -0.0023(4) -0.1246(4) 0.3901(3) 0.0403(8) Uani d . 1 N
N2 0.0669(4) 0.0008(4) 0.3299(3) 0.0371(8) Uani d . 1 N
N3 0.4927(4) 0.4523(4) 0.4472(3) 0.0321(7) Uani d . 1 N
C1 0.1464(9) 0.3060(7) 0.0880(5) 0.0766(18) Uani d . 1 C
H1 0.2354 0.3951 0.0779 0.092 Uiso calc R 1 H
C2 0.0014(8) 0.2450(7) 0.0199(5) 0.0723(17) Uani d . 1 C
H2 -0.0303 0.2807 -0.0468 0.087 Uiso calc R 1 H
C3 -0.0986(7) 0.1149(7) 0.0664(5) 0.0677(16) Uani d . 1 C
H3 -0.2094 0.0493 0.0375 0.081 Uiso calc R 1 H
C4 -0.0024(6) 0.1039(6) 0.1606(4) 0.0465(11) Uani d . 1 C
C5 -0.0371(6) -0.0051(6) 0.2397(4) 0.0471(11) Uani d . 1 C
H5 -0.1424 -0.0868 0.2254 0.057 Uiso calc R 1 H
C6 0.1031(5) -0.1318(5) 0.4704(4) 0.0398(10) Uani d . 1 C
H6 0.2121 -0.0578 0.4818 0.048 Uiso calc R 1 H
C7 0.0592(5) -0.2487(5) 0.5423(4) 0.0409(10) Uani d . 1 C
C8 0.1493(6) -0.2814(6) 0.6272(5) 0.0580(14) Uani d . 1 C
H8 0.2621 -0.2280 0.6532 0.070 Uiso calc R 1 H
C9 0.0392(7) -0.4126(6) 0.6691(5) 0.0640(15) Uani d . 1 C
H9 0.0655 -0.4619 0.7279 0.077 Uiso calc R 1 H
C10 -0.1074(7) -0.4511(6) 0.6084(5) 0.0573(14) Uani d . 1 C
H10 -0.2028 -0.5342 0.6180 0.069 Uiso calc R 1 H
C11 0.5745(5) 0.5267(5) 0.3711(4) 0.0341(9) Uani d . 1 C
H11 0.6317 0.6333 0.3892 0.041 Uiso calc R 1 H
C12 0.5810(5) 0.4533(5) 0.2616(4) 0.0377(9) Uani d . 1 C
C13 0.6480(8) 0.5078(6) 0.1673(5) 0.0659(16) Uani d . 1 C
H13 0.7036 0.6103 0.1587 0.079 Uiso calc R 1 H
C14 0.6178(9) 0.3796(7) 0.0839(5) 0.0728(18) Uani d . 1 C
H14 0.6505 0.3818 0.0101 0.087 Uiso calc R 1 H
C15 0.5355(6) 0.2577(6) 0.1295(4) 0.0540(12) Uani d . 1 C
H15 0.4986 0.1576 0.0917 0.065 Uiso calc R 1 H
O1 0.1503(4) 0.2215(4) 0.1766(3) 0.0584(10) Uani d . 1 O
O2 0.5111(4) 0.2968(3) 0.2396(3) 0.0418(7) Uani d . 1 O
O3 -0.1014(4) -0.3535(4) 0.5300(3) 0.0491(8) Uani d . 1 O
F1 0.7639(5) 0.2329(6) 0.7440(5) 0.1231(17) Uani d . 1 F
F2 0.5672(6) 0.2063(5) 0.6035(3) 0.1032(14) Uani d . 1 F
F3 0.5524(6) 0.0020(4) 0.6804(4) 0.0974(13) Uani d . 1 F
F4 0.3911(5) 0.0973(7) 0.7183(6) 0.153(2) Uani d . 1 F
F5 0.5909(7) 0.1269(5) 0.8665(3) 0.1145(16) Uani d . 1 F
F6 0.6020(6) 0.3285(4) 0.7856(3) 0.0981(13) Uani d . 1 F
P1 0.57644(15) 0.16407(14) 0.73496(12) 0.0455(3) Uani d . 1 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'
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N3 . . 158.35(12) y
N2 Ag1 O1 . . 67.95(12) y
N3 Ag1 O1 . . 97.57(12) y
O1 Ag1 O2 . . 68.68(10) y
N2 Ag1 O2 . . 117.87(12) y
N3 Ag1 O2 . . 67.59(11) y
C6 N1 N2 . . 112.8(3) ?
C5 N2 N1 . . 111.6(4) ?
C5 N2 Ag1 . . 122.5(3) ?
N1 N2 Ag1 . . 125.2(3) ?
C11 N3 N3 . 2_666 113.5(4) ?
C11 N3 Ag1 . . 121.3(3) ?
N3 N3 Ag1 2_666 . 124.0(3) ?
C2 C1 O1 . . 110.9(5) ?
C2 C1 H1 . . 124.6 ?
O1 C1 H1 . . 124.6 ?
C1 C2 C3 . . 107.0(5) ?
C1 C2 H2 . . 126.5 ?
C3 C2 H2 . . 126.5 ?
C4 C3 C2 . . 106.5(5) ?
C4 C3 H3 . . 126.7 ?
C2 C3 H3 . . 126.7 ?
C3 C4 O1 . . 109.6(4) ?
C3 C4 C5 . . 131.2(5) ?
O1 C4 C5 . . 119.2(4) ?
N2 C5 C4 . . 124.7(4) ?
N2 C5 H5 . . 117.6 ?
C4 C5 H5 . . 117.6 ?
N1 C6 C7 . . 122.1(4) ?
N1 C6 H6 . . 119.0 ?
C7 C6 H6 . . 119.0 ?
C8 C7 O3 . . 108.8(4) ?
C8 C7 C6 . . 131.9(4) ?
O3 C7 C6 . . 119.3(4) ?
C7 C8 C9 . . 106.9(4) ?
C7 C8 H8 . . 126.5 ?
C9 C8 H8 . . 126.5 ?
C10 C9 C8 . . 106.5(5) ?
C10 C9 H9 . . 126.7 ?
C8 C9 H9 . . 126.7 ?
C9 C10 O3 . . 111.2(5) ?
C9 C10 H10 . . 124.4 ?
O3 C10 H10 . . 124.4 ?
N3 C11 C12 . . 122.8(4) ?
N3 C11 H11 . . 118.6 ?
C12 C11 H11 . . 118.6 ?
C13 C12 O2 . . 108.6(4) ?
C13 C12 C11 . . 132.3(4) ?
O2 C12 C11 . . 119.1(3) ?
C12 C13 C14 . . 106.8(5) ?
C12 C13 H13 . . 126.6 ?
C14 C13 H13 . . 126.6 ?
C15 C14 C13 . . 107.2(5) ?
C15 C14 H14 . . 126.4 ?
C13 C14 H14 . . 126.4 ?
C14 C15 O2 . . 110.8(5) ?
C14 C15 H15 . . 124.6 ?
O2 C15 H15 . . 124.6 ?
C4 O1 C1 . . 105.9(4) ?
C15 O2 C12 . . 106.6(3) ?
C10 O3 C7 . . 106.6(4) ?
F4 P1 F1 . . 176.7(4) ?
F4 P1 F5 . . 91.9(3) ?
F1 P1 F5 . . 91.4(3) ?
F4 P1 F3 . . 89.8(3) ?
F1 P1 F3 . . 89.7(3) ?
F5 P1 F3 . . 91.2(2) ?
F4 P1 F6 . . 90.7(3) ?
F1 P1 F6 . . 89.7(3) ?
F5 P1 F6 . . 90.6(2) ?
F3 P1 F6 . . 178.1(2) ?
F4 P1 F2 . . 89.6(3) ?
F1 P1 F2 . . 87.1(3) ?
F5 P1 F2 . . 178.2(3) ?
F3 P1 F2 . . 89.8(2) ?
F6 P1 F2 . . 88.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 . 2.194(3) y
Ag1 N3 . 2.243(3) y
Ag1 O1 . 2.764(5) y
Ag1 O2 . 2.700(6) y
N1 C6 . 1.279(6) ?
N1 N2 . 1.404(5) ?
N2 C5 . 1.289(6) ?
N3 C11 . 1.288(5) ?
N3 N3 2_666 1.411(6) ?
C1 C2 . 1.300(9) ?
C1 O1 . 1.370(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.406(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.345(7) ?
C3 H3 . 0.9300 ?
C4 O1 . 1.349(6) ?
C4 C5 . 1.416(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.415(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.351(7) ?
C7 O3 . 1.365(5) ?
C8 C9 . 1.417(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.314(8) ?
C9 H9 . 0.9300 ?
C10 O3 . 1.358(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.409(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.345(6) ?
C12 O2 . 1.367(5) ?
C13 C14 . 1.409(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.302(7) ?
C14 H14 . 0.9300 ?
C15 O2 . 1.357(6) ?
C15 H15 . 0.9300 ?
F1 P1 . 1.557(4) ?
F2 P1 . 1.583(4) ?
F3 P1 . 1.577(4) ?
F4 P1 . 1.532(4) ?
F5 P1 . 1.568(4) ?
F6 P1 . 1.582(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 N1 N2 C5 . . 171.8(4)
C6 N1 N2 Ag1 . . -18.0(5)
N3 Ag1 N2 C5 . . 39.9(5)
N3 Ag1 N2 N1 . . -129.2(3)
N2 Ag1 N3 C11 . . -92.7(4)
N2 Ag1 N3 N3 . 2_666 73.8(5)
O1 C1 C2 C3 . . 1.4(8)
C1 C2 C3 C4 . . -1.6(8)
C2 C3 C4 O1 . . 1.2(7)
C2 C3 C4 C5 . . -179.2(6)
N1 N2 C5 C4 . . -178.9(4)
Ag1 N2 C5 C4 . . 10.6(6)
C3 C4 C5 N2 . . -177.7(6)
O1 C4 C5 N2 . . 1.9(8)
N2 N1 C6 C7 . . 179.5(4)
N1 C6 C7 C8 . . 176.9(5)
N1 C6 C7 O3 . . -3.0(7)
O3 C7 C8 C9 . . 0.1(6)
C6 C7 C8 C9 . . -179.8(5)
C7 C8 C9 C10 . . 0.2(7)
C8 C9 C10 O3 . . -0.4(7)
N3 N3 C11 C12 2_666 . 178.0(4)
Ag1 N3 C11 C12 . . -14.2(5)
N3 C11 C12 C13 . . 174.7(5)
N3 C11 C12 O2 . . -6.5(6)
O2 C12 C13 C14 . . 0.1(6)
C11 C12 C13 C14 . . 179.1(5)
C12 C13 C14 C15 . . 0.5(8)
C13 C14 C15 O2 . . -1.0(7)
C3 C4 O1 C1 . . -0.4(6)
C5 C4 O1 C1 . . 179.9(5)
C2 C1 O1 C4 . . -0.6(7)
C14 C15 O2 C12 . . 1.1(6)
C13 C12 O2 C15 . . -0.7(5)
C11 C12 O2 C15 . . -179.8(4)
C9 C10 O3 C7 . . 0.4(6)
C8 C7 O3 C10 . . -0.3(6)
C6 C7 O3 C10 . . 179.6(4)
