#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309942.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_4309942
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            'C34 H36 Ag2 F6 N8 O6'
_chemical_formula_weight         982.45
_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                69.045(3)
_cell_angle_beta                 88.145(4)
_cell_angle_gamma                74.178(4)
_cell_formula_units_Z            1
_cell_length_a                   9.418(2)
_cell_length_b                   10.244(3)
_cell_length_c                   11.219(3)
_cell_measurement_temperature    298(2)
_cell_volume                     969.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5666
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.092
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          2.106
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2738
_reflns_number_total             3859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050673osi20050430_075320_3.cif
_cod_data_source_block           3
_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        970.0(4)
_cod_database_code               4309942
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 0.63570(4) 0.85030(4) 0.55626(3) 0.05670(19) Uani 1 1 d . . .
F1 F 0.5264(8) 1.3210(5) 0.7955(4) 0.202(3) Uani 1 1 d . . .
F2 F 0.7141(6) 1.1700(8) 0.8404(6) 0.197(3) Uani 1 1 d . . .
F3 F 0.5365(11) 1.1172(9) 0.8838(5) 0.245(5) Uani 1 1 d . . .
O1 O 0.6645(5) 1.0702(4) 0.6598(4) 0.0853(12) Uani 1 1 d . . .
O2 O 0.4668(5) 1.2620(5) 0.5955(4) 0.0976(14) Uani 1 1 d . . .
O3 O 0.7648(7) 0.5124(6) 0.3927(5) 0.1102(18) Uani 1 1 d . . .
H3 H 0.679(8) 0.567(8) 0.391(7) 0.12(3) Uiso 1 1 d . . .
N1 N 0.2132(4) 1.0689(4) 0.5748(3) 0.0500(9) Uani 1 1 d . . .
N2 N 0.0828(4) 0.9252(4) 0.6867(3) 0.0463(9) Uani 1 1 d . . .
N3 N 0.5206(4) 0.7571(4) 0.7162(3) 0.0474(9) Uani 1 1 d . . .
N4 N 0.3672(4) 0.6480(4) 0.8343(3) 0.0422(8) Uani 1 1 d . . .
C1 C 0.1461(6) 1.1206(5) 0.6660(5) 0.0593(13) Uani 1 1 d . . .
H1A H 0.1554 1.2031 0.6783 0.071 Uiso 1 1 calc R . .
C2 C 0.0655(6) 1.0343(5) 0.7342(5) 0.0645(14) Uani 1 1 d . . .
H2A H 0.0087 1.0460 0.8010 0.077 Uiso 1 1 calc R . .
C3 C 0.1712(5) 0.9516(5) 0.5906(4) 0.0487(11) Uani 1 1 d . . .
H3A H 0.1995 0.8942 0.5411 0.058 Uiso 1 1 calc R . .
C4 C 0.0131(5) 0.8055(5) 0.7281(4) 0.0558(12) Uani 1 1 d . . .
H4A H 0.0622 0.7329 0.6923 0.067 Uiso 1 1 calc R . .
H4B H -0.0897 0.8429 0.6950 0.067 Uiso 1 1 calc R . .
C5 C 0.0205(5) 0.7341(5) 0.8723(4) 0.0434(10) Uani 1 1 d . . .
C6 C -0.0993(5) 0.7864(5) 0.9341(5) 0.0581(12) Uani 1 1 d . . .
H6A H -0.1803 0.8610 0.8869 0.070 Uiso 1 1 calc R . .
C7 C -0.0982(6) 0.7270(6) 1.0670(5) 0.0652(14) Uani 1 1 d . . .
H7A H -0.1778 0.7632 1.1083 0.078 Uiso 1 1 calc R . .
C8 C 0.0177(6) 0.6173(6) 1.1359(5) 0.0658(14) Uani 1 1 d . . .
H8A H 0.0185 0.5793 1.2246 0.079 Uiso 1 1 calc R . .
C9 C 0.1353(5) 0.5611(5) 1.0752(4) 0.0540(12) Uani 1 1 d . . .
H9A H 0.2131 0.4832 1.1235 0.065 Uiso 1 1 calc R . .
C10 C 0.1395(4) 0.6195(4) 0.9423(4) 0.0413(9) Uani 1 1 d . . .
C11 C 0.2695(5) 0.5527(5) 0.8808(5) 0.0493(11) Uani 1 1 d . . .
H11A H 0.3255 0.4599 0.9426 0.059 Uiso 1 1 calc R . .
H11B H 0.2338 0.5346 0.8097 0.059 Uiso 1 1 calc R . .
C12 C 0.4424(4) 0.6661(5) 0.7280(4) 0.0449(10) Uani 1 1 d . . .
H12A H 0.4392 0.6199 0.6706 0.054 Uiso 1 1 calc R . .
C13 C 0.4004(5) 0.7331(5) 0.8927(4) 0.0535(12) Uani 1 1 d . . .
H13A H 0.3649 0.7431 0.9682 0.064 Uiso 1 1 calc R . .
C14 C 0.4950(5) 0.8002(5) 0.8194(5) 0.0544(12) Uani 1 1 d . . .
H14A H 0.5362 0.8652 0.8362 0.065 Uiso 1 1 calc R . .
C15 C 0.5722(6) 1.1738(6) 0.6696(5) 0.0598(13) Uani 1 1 d . . .
C16 C 0.5838(6) 1.1995(6) 0.7927(5) 0.0630(14) Uani 1 1 d . . .
C17 C 0.8083(14) 0.4407(13) 0.5189(9) 0.128(3) Uani 1 1 d D . .
H17C H 0.749(8) 0.472(9) 0.581(6) 0.16(4) Uiso 1 1 d D . .
H17A H 0.890(7) 0.356(6) 0.527(9) 0.16(4) Uiso 1 1 d D . .
H17B H 0.865(11) 0.507(11) 0.521(12) 0.23(6) 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'
Ag Ag -0.8971 1.1015 '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'
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 N3 168.21(14) 2_676 . ?
N1 Ag Ag 94.57(10) 2_676 2_676 ?
N3 Ag Ag 93.04(10) . 2_676 ?
C17 O3 H3 105(5) . . ?
C3 N1 C1 105.3(4) . . ?
C3 N1 Ag 126.5(3) . 2_676 ?
C1 N1 Ag 128.1(3) . 2_676 ?
C3 N2 C2 106.7(4) . . ?
C3 N2 C4 125.9(4) . . ?
C2 N2 C4 127.4(4) . . ?
C12 N3 C14 106.2(4) . . ?
C12 N3 Ag 127.7(3) . . ?
C14 N3 Ag 125.3(3) . . ?
C12 N4 C13 107.1(4) . . ?
C12 N4 C11 126.9(4) . . ?
C13 N4 C11 126.0(4) . . ?
C2 C1 N1 109.6(4) . . ?
C2 C1 H1A 125.2 . . ?
N1 C1 H1A 125.2 . . ?
C1 C2 N2 106.7(4) . . ?
C1 C2 H2A 126.6 . . ?
N2 C2 H2A 126.6 . . ?
N1 C3 N2 111.6(4) . . ?
N1 C3 H3A 124.2 . . ?
N2 C3 H3A 124.2 . . ?
N2 C4 C5 112.3(4) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 120.1(4) . . ?
C6 C5 C4 117.1(4) . . ?
C10 C5 C4 122.7(4) . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C5 C10 C9 118.2(4) . . ?
C5 C10 C11 122.9(4) . . ?
C9 C10 C11 118.9(4) . . ?
N4 C11 C10 111.7(3) . . ?
N4 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 N4 111.0(4) . . ?
N3 C12 H12A 124.5 . . ?
N4 C12 H12A 124.5 . . ?
C14 C13 N4 106.5(4) . . ?
C14 C13 H13A 126.8 . . ?
N4 C13 H13A 126.8 . . ?
C13 C14 N3 109.2(4) . . ?
C13 C14 H14A 125.4 . . ?
N3 C14 H14A 125.4 . . ?
O1 C15 O2 130.4(5) . . ?
O1 C15 C16 116.1(5) . . ?
O2 C15 C16 113.5(5) . . ?
F1 C16 F3 104.5(6) . . ?
F1 C16 F2 102.4(6) . . ?
F3 C16 F2 98.4(6) . . ?
F1 C16 C15 119.3(5) . . ?
F3 C16 C15 113.8(5) . . ?
F2 C16 C15 115.7(5) . . ?
O3 C17 H17C 119(6) . . ?
O3 C17 H17A 108(6) . . ?
H17C C17 H17A 133(8) . . ?
O3 C17 H17B 93(8) . . ?
H17C C17 H17B 86(8) . . ?
H17A C17 H17B 99(9) . . ?
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 2.124(4) 2_676 ?
Ag N3 2.126(4) . ?
Ag Ag 3.2709(10) 2_676 ?
F1 C16 1.226(6) . ?
F2 C16 1.268(7) . ?
F3 C16 1.229(7) . ?
O1 C15 1.212(6) . ?
O2 C15 1.234(6) . ?
O3 C17 1.357(10) . ?
O3 H3 0.85(7) . ?
N1 C3 1.317(6) . ?
N1 C1 1.374(6) . ?
N1 Ag 2.124(4) 2_676 ?
N2 C3 1.336(5) . ?
N2 C2 1.371(6) . ?
N2 C4 1.471(6) . ?
N3 C12 1.308(5) . ?
N3 C14 1.371(6) . ?
N4 C12 1.348(5) . ?
N4 C13 1.363(6) . ?
N4 C11 1.472(5) . ?
C1 C2 1.338(7) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.513(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.389(6) . ?
C5 C10 1.390(6) . ?
C6 C7 1.393(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.347(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.381(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.398(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.506(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9300 . ?
C13 C14 1.350(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.508(7) . ?
C17 H17C 0.970(5) . ?
C17 H17A 0.970(5) . ?
C17 H17B 0.970(5) . ?
