#------------------------------------------------------------------------------
#$Date: 2018-09-01 03:02:58 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300859.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_4300859
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 H11 Ag F3 N3 O4 S'
_chemical_formula_weight         542.24
_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                100.978(4)
_cell_angle_beta                 102.133(4)
_cell_angle_gamma                105.652(4)
_cell_formula_units_Z            2
_cell_length_a                   8.629(3)
_cell_length_b                   10.915(3)
_cell_length_c                   11.178(3)
_cell_measurement_temperature    298(2)
_cell_volume                     956.4(5)
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5388
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0481
_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)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2548
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048518hsi20041022_113407_6.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               4300859
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 0.42509(6) 0.61395(4) 0.24244(4) 0.0660(2) Uani 1 1 d . . .
N1 N 0.6272(5) 1.1970(4) 0.7459(4) 0.0583(11) Uani 1 1 d . . .
N2 N 0.6568(5) 0.5707(3) 0.3611(3) 0.0396(9) Uani 1 1 d . . .
N3 N 0.6747(5) 0.4577(3) 0.3020(3) 0.0437(9) Uani 1 1 d . . .
H3A H 0.6403 0.4352 0.2205 0.052 Uiso 1 1 calc R . .
C1 C 0.7970(5) 0.4095(4) 0.4878(4) 0.0358(10) Uani 1 1 d . . .
C2 C 0.8743(6) 0.3554(4) 0.5754(4) 0.0453(11) Uani 1 1 d . . .
H2 H 0.8998 0.2775 0.5577 0.054 Uiso 1 1 calc R . .
C3 C 0.9070(6) 0.4390(5) 0.6949(4) 0.0514(12) Uani 1 1 d . . .
H3 H 0.9582 0.4252 0.7708 0.062 Uiso 1 1 calc R . .
C4 C 0.8517(6) 0.5467(4) 0.6842(4) 0.0423(11) Uani 1 1 d . . .
H4 H 0.8601 0.6161 0.7507 0.051 Uiso 1 1 calc R . .
C5 C 0.7820(5) 0.5311(4) 0.5562(4) 0.0359(10) Uani 1 1 d . . .
C6 C 0.7122(5) 0.6089(4) 0.4876(4) 0.0349(10) Uani 1 1 d . . .
C7 C 0.7008(5) 0.7368(4) 0.5455(4) 0.0369(10) Uani 1 1 d . . .
C8 C 0.6633(6) 0.7600(4) 0.6613(4) 0.0424(11) Uani 1 1 d . . .
H8 H 0.6478 0.6939 0.7034 0.051 Uiso 1 1 calc R . .
C9 C 0.6491(6) 0.8794(4) 0.7138(4) 0.0469(11) Uani 1 1 d . . .
H9 H 0.6247 0.8935 0.7915 0.056 Uiso 1 1 calc R . .
C10 C 0.6707(6) 0.9789(4) 0.6526(4) 0.0434(11) Uani 1 1 d . . .
C11 C 0.6477(6) 1.1002(5) 0.7049(4) 0.0479(12) Uani 1 1 d . . .
C12 C 0.7099(6) 0.9573(4) 0.5386(4) 0.0514(12) Uani 1 1 d . . .
H12 H 0.7258 1.0239 0.4970 0.062 Uiso 1 1 calc R . .
C13 C 0.7256(6) 0.8381(4) 0.4859(4) 0.0475(12) Uani 1 1 d . . .
H13 H 0.7532 0.8253 0.4094 0.057 Uiso 1 1 calc R . .
C14 C 0.7403(5) 0.3757(4) 0.3559(4) 0.0364(10) Uani 1 1 d . . .
C15 C 0.7431(6) 0.2620(4) 0.2684(4) 0.0446(11) Uani 1 1 d . . .
C16 C 0.7031(7) 0.2216(5) 0.1408(4) 0.0576(14) Uani 1 1 d . . .
H16 H 0.6675 0.2670 0.0840 0.069 Uiso 1 1 calc R . .
C17 C 0.7254(9) 0.0982(5) 0.1103(6) 0.0810(19) Uani 1 1 d . . .
H17 H 0.7106 0.0470 0.0295 0.097 Uiso 1 1 calc R . .
C18 C 0.7710(11) 0.0689(6) 0.2176(7) 0.104(3) Uani 1 1 d . . .
H18 H 0.7910 -0.0095 0.2243 0.125 Uiso 1 1 calc R . .
C19 C 0.0957(7) 0.2396(5) -0.0617(5) 0.0606(14) Uani 1 1 d . . .
F1 F -0.0057(4) 0.2971(4) -0.0183(3) 0.0873(10) Uani 1 1 d . . .
F2 F 0.0272(4) 0.1904(4) -0.1854(3) 0.0994(12) Uani 1 1 d . . .
F3 F 0.0983(5) 0.1424(4) -0.0111(4) 0.1111(14) Uani 1 1 d . . .
O1 O 0.7854(6) 0.1682(4) 0.3184(3) 0.0790(12) Uani 1 1 d . . .
O2 O 0.3642(4) 0.3878(3) 0.1056(3) 0.0548(9) Uani 1 1 d . . .
O3 O 0.3835(5) 0.2820(4) -0.0981(3) 0.0749(11) Uani 1 1 d . . .
O4 O 0.2735(5) 0.4630(4) -0.0764(3) 0.0671(10) Uani 1 1 d . . .
S1 S 0.30211(15) 0.35525(11) -0.03000(10) 0.0419(3) 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'
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'
S S 0.1246 0.1234 '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
N1 Ag1 N2 129.14(14) 2_676 . ?
N1 Ag1 O2 145.07(14) 2_676 . ?
N2 Ag1 O2 83.94(11) . . ?
C11 N1 Ag1 160.6(4) . 2_676 ?
C6 N2 N3 117.3(3) . . ?
C6 N2 Ag1 123.9(3) . . ?
N3 N2 Ag1 111.8(2) . . ?
N2 N3 C14 127.5(3) . . ?
N2 N3 H3A 116.3 . . ?
C14 N3 H3A 116.3 . . ?
C2 C1 C14 134.6(4) . . ?
C2 C1 C5 108.1(4) . . ?
C14 C1 C5 117.3(4) . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C2 C3 C4 110.1(4) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
C4 C5 C6 133.6(4) . . ?
C4 C5 C1 107.0(4) . . ?
C6 C5 C1 119.4(4) . . ?
N2 C6 C5 121.0(4) . . ?
N2 C6 C7 114.7(3) . . ?
C5 C6 C7 124.2(3) . . ?
C13 C7 C8 118.2(4) . . ?
C13 C7 C6 120.8(4) . . ?
C8 C7 C6 121.0(4) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C12 C10 C9 118.9(4) . . ?
C12 C10 C11 120.8(4) . . ?
C9 C10 C11 120.3(4) . . ?
N1 C11 C10 179.1(5) . . ?
C13 C12 C10 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C12 C13 C7 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C7 C13 H13 119.6 . . ?
N3 C14 C1 117.5(4) . . ?
N3 C14 C15 115.0(4) . . ?
C1 C14 C15 127.4(4) . . ?
C16 C15 O1 109.4(4) . . ?
C16 C15 C14 133.7(4) . . ?
O1 C15 C14 116.8(4) . . ?
C15 C16 C17 107.0(5) . . ?
C15 C16 H16 126.5 . . ?
C17 C16 H16 126.5 . . ?
C18 C17 C16 106.6(5) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 O1 111.2(5) . . ?
C17 C18 H18 124.4 . . ?
O1 C18 H18 124.4 . . ?
F3 C19 F2 108.2(5) . . ?
F3 C19 F1 108.1(5) . . ?
F2 C19 F1 106.5(5) . . ?
F3 C19 S1 112.0(4) . . ?
F2 C19 S1 110.4(4) . . ?
F1 C19 S1 111.5(4) . . ?
C15 O1 C18 105.8(4) . . ?
S1 O2 Ag1 122.28(19) . . ?
O3 S1 O4 115.3(2) . . ?
O3 S1 O2 115.3(2) . . ?
O4 S1 O2 113.3(2) . . ?
O3 S1 C19 103.3(2) . . ?
O4 S1 C19 104.3(2) . . ?
O2 S1 C19 103.2(2) . . ?
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 N1 2.215(4) 2_676 ?
Ag1 N2 2.369(4) . ?
Ag1 O2 2.497(3) . ?
N1 C11 1.143(6) . ?
N1 Ag1 2.215(4) 2_676 ?
N2 C6 1.336(5) . ?
N2 N3 1.349(5) . ?
N3 C14 1.349(5) . ?
N3 H3A 0.8600 . ?
C1 C2 1.382(6) . ?
C1 C14 1.393(5) . ?
C1 C5 1.453(6) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(5) . ?
C6 C7 1.461(6) . ?
C7 C13 1.388(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.372(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.379(6) . ?
C10 C11 1.425(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.435(6) . ?
C15 C16 1.349(6) . ?
C15 O1 1.352(5) . ?
C16 C17 1.400(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.308(8) . ?
C17 H17 0.9300 . ?
C18 O1 1.365(7) . ?
C18 H18 0.9300 . ?
C19 F3 1.298(6) . ?
C19 F2 1.324(6) . ?
C19 F1 1.324(6) . ?
C19 S1 1.800(5) . ?
O2 S1 1.436(3) . ?
O3 S1 1.417(4) . ?
O4 S1 1.431(4) . ?
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
N3 H3A O2 0.86 2.32 2.893(5) 124.1 .
N3 H3A O4 0.86 2.26 2.900(5) 130.8 2_665
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
N1 Ag1 N2 C6 50.6(4) 2_676 . . . ?
O2 Ag1 N2 C6 -141.9(3) . . . . ?
N1 Ag1 N2 N3 -159.6(3) 2_676 . . . ?
O2 Ag1 N2 N3 8.0(3) . . . . ?
C6 N2 N3 C14 1.2(6) . . . . ?
Ag1 N2 N3 C14 -150.8(4) . . . . ?
C14 C1 C2 C3 177.3(5) . . . . ?
C5 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
C14 C1 C5 C4 -177.7(4) . . . . ?
C2 C1 C5 C6 177.6(4) . . . . ?
C14 C1 C5 C6 -0.2(6) . . . . ?
N3 N2 C6 C5 -1.9(6) . . . . ?
Ag1 N2 C6 C5 146.4(3) . . . . ?
N3 N2 C6 C7 175.7(4) . . . . ?
Ag1 N2 C6 C7 -36.0(5) . . . . ?
C4 C5 C6 N2 178.2(4) . . . . ?
C1 C5 C6 N2 1.4(6) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C1 C5 C6 C7 -175.9(4) . . . . ?
N2 C6 C7 C13 -35.0(6) . . . . ?
C5 C6 C7 C13 142.5(4) . . . . ?
N2 C6 C7 C8 144.5(4) . . . . ?
C5 C6 C7 C8 -38.1(6) . . . . ?
C13 C7 C8 C9 0.9(7) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C12 -1.2(7) . . . . ?
C8 C9 C10 C11 176.9(4) . . . . ?
Ag1 N1 C11 C10 -62(36) 2_676 . . . ?
C12 C10 C11 N1 82(35) . . . . ?
C9 C10 C11 N1 -96(35) . . . . ?
C9 C10 C12 C13 0.6(7) . . . . ?
C11 C10 C12 C13 -177.5(4) . . . . ?
C10 C12 C13 C7 0.7(8) . . . . ?
C8 C7 C13 C12 -1.4(7) . . . . ?
C6 C7 C13 C12 178.0(4) . . . . ?
N2 N3 C14 C1 0.0(7) . . . . ?
N2 N3 C14 C15 -180.0(4) . . . . ?
C2 C1 C14 N3 -177.6(5) . . . . ?
C5 C1 C14 N3 -0.6(6) . . . . ?
C2 C1 C14 C15 2.5(8) . . . . ?
C5 C1 C14 C15 179.5(4) . . . . ?
N3 C14 C15 C16 4.9(8) . . . . ?
C1 C14 C15 C16 -175.1(5) . . . . ?
N3 C14 C15 O1 -170.8(4) . . . . ?
C1 C14 C15 O1 9.1(7) . . . . ?
O1 C15 C16 C17 -1.4(6) . . . . ?
C14 C15 C16 C17 -177.4(5) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 O1 -1.9(9) . . . . ?
C16 C15 O1 C18 0.3(7) . . . . ?
C14 C15 O1 C18 177.0(5) . . . . ?
C17 C18 O1 C15 1.1(8) . . . . ?
N1 Ag1 O2 S1 21.4(4) 2_676 . . . ?
N2 Ag1 O2 S1 -141.7(2) . . . . ?
Ag1 O2 S1 O3 133.7(2) . . . . ?
Ag1 O2 S1 O4 -2.3(3) . . . . ?
Ag1 O2 S1 C19 -114.5(3) . . . . ?
F3 C19 S1 O3 67.0(5) . . . . ?
F2 C19 S1 O3 -53.7(5) . . . . ?
F1 C19 S1 O3 -171.8(4) . . . . ?
F3 C19 S1 O4 -172.2(4) . . . . ?
F2 C19 S1 O4 67.2(4) . . . . ?
F1 C19 S1 O4 -50.9(4) . . . . ?
F3 C19 S1 O2 -53.5(5) . . . . ?
F2 C19 S1 O2 -174.1(4) . . . . ?
F1 C19 S1 O2 67.8(4) . . . . ?
