#------------------------------------------------------------------------------
#$Date: 2018-09-01 03:02:58 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300860.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_4300860
loop_
_publ_author_name
'Dong, Yu-Bin'
'Geng, Yan'
'Ma, Jian-Ping'
'Huang, Ru-Qi'
_publ_section_title
;
 Organometallic Silver(I) Supramolecular Complexes Generated from
 Multidentate Furan-Containing Symmetric and Unsymmetric Fulvene
 Ligands and Silver(I) Salts
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1693
_journal_page_last               1703
_journal_paper_doi               10.1021/ic048518h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C19 H13 Ag F3 N3 O5 S'
_chemical_formula_weight         560.25
_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                69.255(8)
_cell_angle_beta                 87.163(9)
_cell_angle_gamma                84.993(8)
_cell_formula_units_Z            2
_cell_length_a                   8.914(5)
_cell_length_b                   10.809(6)
_cell_length_c                   11.283(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1012.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1660
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.753
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0546
_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)+(0.0059P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1621
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048518hsi20041022_113407_7.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1012.6(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.99790(6) 0.16386(5) 0.15589(6) 0.0665(2) Uani 1 1 d . . .
N1 N 1.2065(6) 0.4073(5) 0.0527(5) 0.0449(15) Uani 1 1 d . . .
N2 N 1.1076(5) 0.3704(4) 0.1539(5) 0.0457(15) Uani 1 1 d . . .
N3 N 0.9455(6) 0.0079(5) 0.6728(5) 0.072(2) Uani 1 1 d . . .
C1 C 1.1850(7) 0.6305(6) 0.0278(6) 0.0466(18) Uani 1 1 d . . .
C2 C 1.2027(7) 0.7675(6) -0.0139(7) 0.051(2) Uani 1 1 d . . .
C3 C 1.1213(7) 0.8155(6) 0.0693(7) 0.059(2) Uani 1 1 d . . .
H3 H 1.1144 0.9034 0.0649 0.071 Uiso 1 1 calc R . .
C4 C 1.0512(8) 0.7136(7) 0.1606(7) 0.057(2) Uani 1 1 d . . .
C5 C 1.0857(6) 0.5985(6) 0.1375(6) 0.0428(17) Uani 1 1 d . . .
C6 C 1.0516(6) 0.4642(6) 0.1955(6) 0.0394(16) Uani 1 1 d . . .
C7 C 0.9551(7) 0.4162(6) 0.3113(6) 0.0436(18) Uani 1 1 d . . .
C8 C 0.8365(8) 0.4941(7) 0.3385(7) 0.059(2) Uani 1 1 d . . .
C9 C 0.7502(8) 0.4478(8) 0.4469(8) 0.069(2) Uani 1 1 d . . .
C10 C 0.7772(9) 0.3240(7) 0.5315(8) 0.066(2) Uani 1 1 d . . .
C11 C 0.8921(8) 0.2446(7) 0.5061(7) 0.058(2) Uani 1 1 d . . .
C12 C 0.9242(7) 0.1099(7) 0.5997(7) 0.062(2) Uani 1 1 d . . .
C13 C 0.9825(7) 0.2877(6) 0.3986(6) 0.0487(18) Uani 1 1 d . . .
C14 C 1.2470(6) 0.5310(6) -0.0106(6) 0.0419(17) Uani 1 1 d . . .
C15 C 1.3630(7) 0.5429(7) -0.1099(6) 0.0495(18) Uani 1 1 d . . .
C16 C 1.4262(7) 0.6458(6) -0.1931(6) 0.060(2) Uani 1 1 d . . .
H16 H 1.4041 0.7347 -0.2039 0.072 Uiso 1 1 calc R . .
C17 C 1.5353(9) 0.5925(10) -0.2633(8) 0.079(3) Uani 1 1 d . . .
C18 C 1.5272(8) 0.4638(9) -0.2185(7) 0.076(2) Uani 1 1 d . . .
H18 H 1.5856 0.4048 -0.2481 0.091 Uiso 1 1 calc R . .
C19 C 0.3701(13) 0.1096(11) 0.6061(12) 0.120(4) Uani 1 1 d . . .
O1 O 1.4221(5) 0.4272(4) -0.1229(4) 0.0670(14) Uani 1 1 d . . .
O2 O 0.2840(6) 0.0951(5) 0.8270(5) 0.1049(19) Uani 1 1 d . . .
O3 O 0.5146(7) 0.1880(7) 0.7544(7) 0.181(3) Uani 1 1 d . . .
O4 O 0.4966(6) -0.0421(6) 0.8027(6) 0.146(3) Uani 1 1 d . . .
O5 O 1.2525(6) 0.1530(5) 0.0484(6) 0.0649(14) Uani 1 1 d D . .
F1 F 0.4928(7) 0.1203(5) 0.5334(5) 0.162(2) Uani 1 1 d . . .
F2 F 0.2966(6) 0.0151(7) 0.6054(7) 0.161(3) Uani 1 1 d . . .
F3 F 0.2855(8) 0.2200(7) 0.5629(6) 0.211(3) Uani 1 1 d . . .
S1 S 0.4246(3) 0.0892(2) 0.7647(2) 0.0793(7) Uani 1 1 d . . .
H1 H 1.278(4) 0.818(4) -0.069(4) 0.019(14) Uiso 1 1 d . . .
H4 H 0.994(5) 0.718(5) 0.229(5) 0.05(2) Uiso 1 1 d . . .
H5 H 0.672(5) 0.500(4) 0.461(5) 0.027(16) Uiso 1 1 d . . .
H6 H 0.715(5) 0.289(5) 0.601(5) 0.06(2) Uiso 1 1 d . . .
H7 H 1.075(5) 0.228(5) 0.373(5) 0.057(18) Uiso 1 1 d . . .
H8 H 0.819(4) 0.576(4) 0.276(4) 0.005(12) Uiso 1 1 d . . .
H9 H 1.230(6) 0.329(5) 0.040(5) 0.06(2) Uiso 1 1 d . . .
H17 H 1.589(6) 0.637(5) -0.329(5) 0.05(2) Uiso 1 1 d . . .
H5A H 1.241(6) 0.145(6) -0.023(3) 0.07(3) Uiso 1 1 d D . .
H5B H 1.332(3) 0.112(5) 0.084(4) 0.05(2) Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 '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 C2 135.8(2) 2_756 2_765 ?
N3 Ag1 N2 112.6(2) 2_756 . ?
C2 Ag1 N2 106.66(19) 2_765 . ?
N3 Ag1 O5 94.63(19) 2_756 . ?
C2 Ag1 O5 113.4(2) 2_765 . ?
N2 Ag1 O5 77.27(18) . . ?
C14 N1 N2 126.1(6) . . ?
C6 N2 N1 116.6(5) . . ?
C6 N2 Ag1 130.5(4) . . ?
N1 N2 Ag1 107.3(4) . . ?
C12 N3 Ag1 166.0(7) . 2_756 ?
C14 C1 C2 133.1(7) . . ?
C14 C1 C5 119.1(6) . . ?
C2 C1 C5 107.7(6) . . ?
C3 C2 C1 106.7(6) . . ?
C3 C2 Ag1 90.4(4) . 2_765 ?
C1 C2 Ag1 97.2(4) . 2_765 ?
C2 C3 C4 109.9(6) . . ?
C5 C4 C3 109.1(7) . . ?
C4 C5 C6 136.1(7) . . ?
C4 C5 C1 106.6(6) . . ?
C6 C5 C1 117.3(6) . . ?
N2 C6 C5 122.7(6) . . ?
N2 C6 C7 114.1(5) . . ?
C5 C6 C7 123.2(6) . . ?
C8 C7 C13 117.2(6) . . ?
C8 C7 C6 122.7(6) . . ?
C13 C7 C6 120.1(6) . . ?
C9 C8 C7 121.5(7) . . ?
C10 C9 C8 121.2(8) . . ?
C9 C10 C11 118.4(7) . . ?
C10 C11 C13 122.2(7) . . ?
C10 C11 C12 118.6(6) . . ?
C13 C11 C12 119.1(6) . . ?
N3 C12 C11 178.2(8) . . ?
C11 C13 C7 119.4(6) . . ?
N1 C14 C1 118.0(6) . . ?
N1 C14 C15 115.5(6) . . ?
C1 C14 C15 126.4(6) . . ?
C16 C15 O1 110.6(6) . . ?
C16 C15 C14 132.9(7) . . ?
O1 C15 C14 116.5(6) . . ?
C15 C16 C17 106.2(7) . . ?
C18 C17 C16 106.4(7) . . ?
C17 C18 O1 111.4(7) . . ?
F2 C19 F3 108.9(12) . . ?
F2 C19 F1 111.4(11) . . ?
F3 C19 F1 108.4(9) . . ?
F2 C19 S1 111.6(9) . . ?
F3 C19 S1 107.8(9) . . ?
F1 C19 S1 108.6(9) . . ?
C18 O1 C15 105.4(5) . . ?
O3 S1 O2 115.6(4) . . ?
O3 S1 O4 116.1(4) . . ?
O2 S1 O4 112.7(4) . . ?
O3 S1 C19 107.3(5) . . ?
O2 S1 C19 102.5(4) . . ?
O4 S1 C19 100.1(5) . . ?
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 2.197(5) 2_756 ?
Ag1 C2 2.350(6) 2_765 ?
Ag1 N2 2.507(5) . ?
Ag1 O5 2.533(5) . ?
N1 C14 1.346(6) . ?
N1 N2 1.371(6) . ?
N2 C6 1.312(6) . ?
N3 C12 1.125(7) . ?
N3 Ag1 2.197(5) 2_756 ?
C1 C14 1.361(8) . ?
C1 C2 1.406(8) . ?
C1 C5 1.441(7) . ?
C2 C3 1.374(8) . ?
C2 Ag1 2.350(6) 2_765 ?
C3 C4 1.385(8) . ?
C4 C5 1.365(8) . ?
C5 C6 1.420(7) . ?
C6 C7 1.484(7) . ?
C7 C8 1.385(8) . ?
C7 C13 1.398(7) . ?
C8 C9 1.371(9) . ?
C9 C10 1.350(9) . ?
C10 C11 1.363(8) . ?
C11 C13 1.381(8) . ?
C11 C12 1.478(8) . ?
C14 C15 1.465(8) . ?
C15 C16 1.324(7) . ?
C15 O1 1.368(7) . ?
C16 C17 1.433(9) . ?
C17 C18 1.308(9) . ?
C18 O1 1.364(7) . ?
C19 F2 1.264(11) . ?
C19 F3 1.303(10) . ?
C19 F1 1.323(10) . ?
C19 S1 1.809(13) . ?
O2 S1 1.415(4) . ?
O3 S1 1.360(5) . ?
O4 S1 1.431(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H9 O5 0.91(5) 1.87(5) 2.760(7) 167(5) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 N2 C6 -2.6(9) . . . . ?
C14 N1 N2 Ag1 154.0(5) . . . . ?
N3 Ag1 N2 C6 -90.9(5) 2_756 . . . ?
C2 Ag1 N2 C6 68.4(6) 2_765 . . . ?
O5 Ag1 N2 C6 179.4(6) . . . . ?
N3 Ag1 N2 N1 117.0(3) 2_756 . . . ?
C2 Ag1 N2 N1 -83.7(4) 2_765 . . . ?
O5 Ag1 N2 N1 27.2(3) . . . . ?
C14 C1 C2 C3 -174.3(7) . . . . ?
C5 C1 C2 C3 1.7(7) . . . . ?
C14 C1 C2 Ag1 93.1(8) . . . 2_765 ?
C5 C1 C2 Ag1 -90.9(5) . . . 2_765 ?
C1 C2 C3 C4 -1.0(8) . . . . ?
Ag1 C2 C3 C4 96.7(5) 2_765 . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 179.1(7) . . . . ?
C3 C4 C5 C1 1.3(8) . . . . ?
C14 C1 C5 C4 174.8(6) . . . . ?
C2 C1 C5 C4 -1.8(7) . . . . ?
C14 C1 C5 C6 -3.5(9) . . . . ?
C2 C1 C5 C6 179.8(5) . . . . ?
N1 N2 C6 C5 2.1(9) . . . . ?
Ag1 N2 C6 C5 -147.9(4) . . . . ?
N1 N2 C6 C7 -175.3(5) . . . . ?
Ag1 N2 C6 C7 34.6(8) . . . . ?
C4 C5 C6 N2 -177.0(7) . . . . ?
C1 C5 C6 N2 0.8(9) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C1 C5 C6 C7 178.0(5) . . . . ?
N2 C6 C7 C8 -150.3(6) . . . . ?
C5 C6 C7 C8 32.2(9) . . . . ?
N2 C6 C7 C13 29.8(8) . . . . ?
C5 C6 C7 C13 -147.6(6) . . . . ?
C13 C7 C8 C9 0.6(11) . . . . ?
C6 C7 C8 C9 -179.3(7) . . . . ?
C7 C8 C9 C10 -0.2(12) . . . . ?
C8 C9 C10 C11 -0.6(12) . . . . ?
C9 C10 C11 C13 1.2(12) . . . . ?
C9 C10 C11 C12 178.7(7) . . . . ?
Ag1 N3 C12 C11 -69(29) 2_756 . . . ?
C10 C11 C12 N3 3(28) . . . . ?
C13 C11 C12 N3 -179(100) . . . . ?
C10 C11 C13 C7 -0.8(11) . . . . ?
C12 C11 C13 C7 -178.4(6) . . . . ?
C8 C7 C13 C11 -0.1(10) . . . . ?
C6 C7 C13 C11 179.8(6) . . . . ?
N2 N1 C14 C1 -0.2(9) . . . . ?
N2 N1 C14 C15 175.8(5) . . . . ?
C2 C1 C14 N1 178.9(6) . . . . ?
C5 C1 C14 N1 3.2(9) . . . . ?
C2 C1 C14 C15 3.4(12) . . . . ?
C5 C1 C14 C15 -172.3(5) . . . . ?
N1 C14 C15 C16 177.2(7) . . . . ?
C1 C14 C15 C16 -7.2(11) . . . . ?
N1 C14 C15 O1 -3.1(8) . . . . ?
C1 C14 C15 O1 172.5(6) . . . . ?
O1 C15 C16 C17 -1.0(8) . . . . ?
C14 C15 C16 C17 178.7(7) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 O1 -0.7(9) . . . . ?
C17 C18 O1 C15 0.1(8) . . . . ?
C16 C15 O1 C18 0.6(7) . . . . ?
C14 C15 O1 C18 -179.2(5) . . . . ?
F2 C19 S1 O3 174.3(8) . . . . ?
F3 C19 S1 O3 -66.1(9) . . . . ?
F1 C19 S1 O3 51.1(9) . . . . ?
F2 C19 S1 O2 -63.5(9) . . . . ?
F3 C19 S1 O2 56.1(9) . . . . ?
F1 C19 S1 O2 173.3(7) . . . . ?
F2 C19 S1 O4 52.7(9) . . . . ?
F3 C19 S1 O4 172.3(8) . . . . ?
F1 C19 S1 O4 -70.5(8) . . . . ?
