#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309944.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_4309944
loop_
_publ_author_name
'Chun-Long Chen'
'Hai-Yan Tan'
'Jun-Hua Yao'
'Yi-Qian Wan'
'Cheng-Yong Su'
_publ_section_title
;
Disilver(I) Rectangular-Shaped Metallacycles: X-ray Crystal Structure and
Dynamic Behavior in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8510
_journal_page_last               8520
_journal_paper_doi               10.1021/ic050673o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H40 Ag2 F6 N8 O6'
_chemical_formula_weight         1058.54
_chemical_name_systematic
; 
 ? 
;
_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                101.076(9)
_cell_angle_beta                 98.593(9)
_cell_angle_gamma                94.408(9)
_cell_formula_units_Z            1
_cell_length_a                   9.450(5)
_cell_length_b                   10.407(5)
_cell_length_c                   11.061(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1049.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6487
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_correction_T_min  0.7368
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                3593
_reflns_number_total             4449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050673osi20050430_075320_5.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_database_code               4309944
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
Ag Ag 0.05425(3) 0.17980(3) 0.35519(3) 0.05606(15) Uani 1 1 d . . .
N1 N -0.0748(3) 0.3290(3) 0.3322(3) 0.0461(7) Uani 1 1 d . . .
N2 N -0.1900(4) 0.4817(4) 0.2585(3) 0.0499(7) Uani 1 1 d . . .
C1 C -0.1432(4) 0.3944(4) 0.4249(3) 0.0457(8) Uani 1 1 d . . .
C7 C -0.1063(4) 0.3844(4) 0.2351(3) 0.0446(8) Uani 1 1 d . . .
C2 C -0.1449(5) 0.3785(5) 0.5466(4) 0.0553(10) Uani 1 1 d . . .
C8 C -0.0613(4) 0.3437(4) 0.1098(4) 0.0503(8) Uani 1 1 d . . .
C6 C -0.2168(4) 0.4905(4) 0.3792(3) 0.0481(8) Uani 1 1 d . . .
C10 C -0.1336(5) 0.1906(4) -0.1020(4) 0.0506(8) Uani 1 1 d . . .
C9 C -0.1456(5) 0.2171(5) 0.0354(4) 0.0573(10) Uani 1 1 d . . .
C5 C -0.2988(5) 0.5712(6) 0.4502(5) 0.0668(12) Uani 1 1 d . . .
C3 C -0.2250(5) 0.4584(5) 0.6170(4) 0.0663(13) Uani 1 1 d . . .
C4 C -0.3012(5) 0.5521(6) 0.5690(5) 0.0705(12) Uani 1 1 d . . .
C11 C -0.2246(6) 0.0649(5) -0.1736(4) 0.0621(11) Uani 1 1 d . . .
C12 C -0.2459(4) 0.0490(4) -0.3115(4) 0.0491(8) Uani 1 1 d . . .
N4 N -0.1861(4) -0.0347(3) -0.3908(3) 0.0516(7) Uani 1 1 d . . .
N3 N -0.3315(4) 0.1218(3) -0.3723(3) 0.0503(7) Uani 1 1 d . . .
C18 C -0.2367(4) -0.0132(4) -0.5102(3) 0.0466(8) Uani 1 1 d . . .
C13 C -0.3293(4) 0.0851(4) -0.4984(4) 0.0478(8) Uani 1 1 d . . .
C14 C -0.3953(5) 0.1280(4) -0.6010(4) 0.0576(10) Uani 1 1 d . . .
C17 C -0.2074(6) -0.0718(5) -0.6250(4) 0.0623(10) Uani 1 1 d . . .
C15 C -0.3636(5) 0.0696(5) -0.7159(4) 0.0665(12) Uani 1 1 d . . .
C16 C -0.2720(6) -0.0276(5) -0.7283(4) 0.0655(12) Uani 1 1 d . . .
O1W O -0.4751(5) 0.3000(4) -0.2380(4) 0.0743(10) Uani 1 1 d . . .
O2 O -0.2836(4) 0.6552(3) 0.1081(3) 0.0648(8) Uani 1 1 d . . .
F3 F -0.4925(5) 0.6412(5) -0.1750(4) 0.1124(13) Uani 1 1 d . . .
O1 O -0.3028(5) 0.5024(4) -0.0647(4) 0.0837(11) Uani 1 1 d . . .
F2 F -0.4524(5) 0.7948(4) -0.0156(3) 0.1152(14) Uani 1 1 d . . .
C20 C -0.3195(4) 0.6102(4) -0.0041(4) 0.0494(8) Uani 1 1 d . . .
C19 C -0.3920(5) 0.7036(5) -0.0800(4) 0.0598(10) Uani 1 1 d . . .
F1 F -0.3000(5) 0.7604(4) -0.1346(5) 0.1255(16) Uani 1 1 d . . .
H10B H -0.165(5) 0.265(5) -0.134(4) 0.057(12) Uiso 1 1 d . . .
H8B H -0.088(5) 0.409(5) 0.059(4) 0.058(12) Uiso 1 1 d . . .
H10A H -0.035(6) 0.191(5) -0.107(5) 0.076(15) Uiso 1 1 d . . .
H H -0.101(5) 0.311(5) 0.574(5) 0.064(14) Uiso 1 1 d . . .
H2A H -0.218(7) 0.525(6) 0.213(6) 0.088(19) Uiso 1 1 d . . .
H11B H -0.330(5) 0.071(5) -0.145(5) 0.066(14) Uiso 1 1 d . . .
H8A H 0.046(5) 0.332(5) 0.116(4) 0.064(13) Uiso 1 1 d . . .
H15 H -0.400(6) 0.088(6) -0.786(6) 0.084(17) Uiso 1 1 d . . .
H11A H -0.197(7) -0.002(7) -0.146(6) 0.10(2) Uiso 1 1 d . . .
H17 H -0.132(6) -0.129(6) -0.621(5) 0.074(15) Uiso 1 1 d . . .
H3A H -0.399(8) 0.172(8) -0.351(7) 0.12(2) Uiso 1 1 d . . .
H14 H -0.444(4) 0.198(4) -0.584(4) 0.040(9) Uiso 1 1 d . . .
H16 H -0.267(5) -0.065(5) -0.812(5) 0.063(13) Uiso 1 1 d . . .
H3 H -0.230(6) 0.450(6) 0.698(6) 0.087(17) Uiso 1 1 d . . .
H4 H -0.367(5) 0.612(5) 0.620(5) 0.065(13) Uiso 1 1 d . . .
H9B H -0.243(7) 0.214(6) 0.052(5) 0.086(17) Uiso 1 1 d . . .
H5 H -0.338(6) 0.632(6) 0.423(6) 0.078(17) Uiso 1 1 d . . .
H9A H -0.131(7) 0.148(7) 0.071(6) 0.095(19) Uiso 1 1 d . . .
H1WB H -0.543(7) 0.285(6) -0.208(6) 0.09(2) Uiso 1 1 d . . .
H1WA H -0.427(6) 0.355(6) -0.197(5) 0.067(18) Uiso 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'
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 Ag N4 176.27(11) . 2 ?
C7 N1 C1 106.0(3) . . ?
C7 N1 Ag 129.9(3) . . ?
C1 N1 Ag 124.1(2) . . ?
C7 N2 C6 107.9(3) . . ?
C7 N2 H2A 126(5) . . ?
C6 N2 H2A 126(5) . . ?
N1 C1 C2 130.7(4) . . ?
N1 C1 C6 108.9(3) . . ?
C2 C1 C6 120.3(4) . . ?
N1 C7 N2 111.9(3) . . ?
N1 C7 C8 125.9(4) . . ?
N2 C7 C8 122.1(3) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 H 123(3) . . ?
C1 C2 H 120(3) . . ?
C7 C8 C9 111.9(3) . . ?
C7 C8 H8B 108(3) . . ?
C9 C8 H8B 104(3) . . ?
C7 C8 H8A 113(3) . . ?
C9 C8 H8A 108(3) . . ?
H8B C8 H8A 111(4) . . ?
N2 C6 C1 105.3(3) . . ?
N2 C6 C5 132.3(4) . . ?
C1 C6 C5 122.4(4) . . ?
C9 C10 C11 111.8(4) . . ?
C9 C10 H10B 107(3) . . ?
C11 C10 H10B 111(3) . . ?
C9 C10 H10A 107(3) . . ?
C11 C10 H10A 114(3) . . ?
H10B C10 H10A 106(4) . . ?
C8 C9 C10 113.8(4) . . ?
C8 C9 H9B 109(3) . . ?
C10 C9 H9B 114(3) . . ?
C8 C9 H9A 113(4) . . ?
C10 C9 H9A 114(4) . . ?
H9B C9 H9A 90(5) . . ?
C4 C5 C6 116.2(5) . . ?
C4 C5 H5 122(4) . . ?
C6 C5 H5 121(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 120(4) . . ?
C4 C3 H3 119(4) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 115(3) . . ?
C3 C4 H4 123(3) . . ?
C12 C11 C10 114.6(4) . . ?
C12 C11 H11B 108(3) . . ?
C10 C11 H11B 105(3) . . ?
C12 C11 H11A 115(5) . . ?
C10 C11 H11A 111(5) . . ?
H11B C11 H11A 102(5) . . ?
N4 C12 N3 111.2(3) . . ?
N4 C12 C11 126.7(4) . . ?
N3 C12 C11 122.1(4) . . ?
C12 N4 C18 106.0(3) . . ?
C12 N4 Ag 129.4(3) . 2 ?
C18 N4 Ag 124.5(3) . 2 ?
C12 N3 C13 108.7(3) . . ?
C12 N3 H3A 134(5) . . ?
C13 N3 H3A 116(5) . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 N4 130.2(4) . . ?
C13 C18 N4 108.5(3) . . ?
N3 C13 C14 132.8(4) . . ?
N3 C13 C18 105.6(3) . . ?
C14 C13 C18 121.6(4) . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 H14 116(3) . . ?
C15 C14 H14 127(3) . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 H17 114(3) . . ?
C16 C17 H17 128(3) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 114(4) . . ?
C14 C15 H15 124(4) . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 113(3) . . ?
C17 C16 H16 125(3) . . ?
H1WB O1W H1WA 110(6) . . ?
O2 C20 O1 129.1(4) . . ?
O2 C20 C19 115.4(4) . . ?
O1 C20 C19 115.5(4) . . ?
F2 C19 F1 107.9(5) . . ?
F2 C19 F3 106.5(4) . . ?
F1 C19 F3 103.2(4) . . ?
F2 C19 C20 114.6(4) . . ?
F1 C19 C20 110.8(4) . . ?
F3 C19 C20 113.1(4) . . ?
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
Ag N1 2.077(3) . ?
Ag N4 2.088(3) 2 ?
N1 C7 1.321(5) . ?
N1 C1 1.389(5) . ?
N2 C7 1.343(5) . ?
N2 C6 1.383(5) . ?
N2 H2A 0.77(6) . ?
C1 C2 1.389(5) . ?
C1 C6 1.392(6) . ?
C7 C8 1.502(5) . ?
C2 C3 1.376(7) . ?
C2 H 0.93(5) . ?
C8 C9 1.509(6) . ?
C8 H8B 0.99(5) . ?
C8 H8A 1.02(5) . ?
C6 C5 1.396(6) . ?
C10 C9 1.514(6) . ?
C10 C11 1.518(6) . ?
C10 H10B 0.96(5) . ?
C10 H10A 0.94(5) . ?
C9 H9B 0.97(6) . ?
C9 H9A 0.89(7) . ?
C5 C4 1.369(7) . ?
C5 H5 0.85(6) . ?
C3 C4 1.395(8) . ?
C3 H3 0.92(6) . ?
C4 H4 1.06(5) . ?
C11 C12 1.484(6) . ?
C11 H11B 1.09(5) . ?
C11 H11A 0.86(7) . ?
C12 N4 1.333(5) . ?
C12 N3 1.344(5) . ?
N4 C18 1.401(5) . ?
N4 Ag 2.088(3) 2 ?
N3 C13 1.378(5) . ?
N3 H3A 0.88(8) . ?
C18 C17 1.376(6) . ?
C18 C13 1.397(6) . ?
C13 C14 1.379(6) . ?
C14 C15 1.384(7) . ?
C14 H14 0.90(4) . ?
C17 C16 1.388(7) . ?
C17 H17 0.97(6) . ?
C15 C16 1.382(8) . ?
C15 H15 0.86(6) . ?
C16 H16 0.94(5) . ?
O1W H1WB 0.78(7) . ?
O1W H1WA 0.74(6) . ?
O2 C20 1.225(5) . ?
F3 C19 1.331(6) . ?
O1 C20 1.226(5) . ?
F2 C19 1.296(6) . ?
C20 C19 1.536(6) . ?
C19 F1 1.299(6) . ?
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
N2 H2A O2 0.77(6) 2.02(6) 2.788(5) 175(7) .
N3 H3A O1W 0.88(8) 1.91(8) 2.724(5) 153(7) .
O1W H1WB O2 0.78(7) 2.17(7) 2.892(5) 153(6) 2_465
O1W H1WA O1 0.74(6) 2.05(6) 2.784(6) 173(6) .
