#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051151.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_7051151
loop_
_publ_author_name
'Ma, Shuang-Cheng'
'Wu, Shuang-Ding'
_publ_section_title
;
Synthesis & Structure of Infinite Single Stranded Coordination
Polymers of Optically Active Bis(oxazoline) Ligands With Ag
Trifluoromethanesulfonate
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2001
_chemical_formula_sum            'C46 H44 Ag2 F6 N4 O11 S2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   14.684(4)
_cell_length_b                   10.869(3)
_cell_length_c                   16.467(6)
_cell_measurement_temperature    20.0
_cell_volume                     2483(1)
_exptl_crystal_density_diffrn    1.600
_refine_ls_R_factor_obs          0.0570
_refine_ls_wR_factor_obs         0.0690
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 111 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Ag2 S2 F6 O11 N4 C46 H44'
_cod_database_code               7051151
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ag1 0.75340(10) 0.3161 0.73497(9) 0.0657(5) Uani ? ?
Ag2 0.24730(9) 0.2615(2) 0.69558(9) 0.0655(5) Uani ? ?
S1 0.1493(6) 0.3958(8) 0.4981(5) 0.097(2) Uani ? ?
S2 1.3024(7) 0.0866(8) 1.1927(5) 0.115(3) Uani ? ?
F1 0.224(2) 0.483(2) 0.395(2) 0.2276 Uani ? ?
F2 0.120(1) 0.342(2) 0.344(1) 0.2276 Uani ? ?
F3 0.260(1) 0.296(2) 0.430(1) 0.2276 Uani ? ?
F4 1.191(1) 0.268(3) 1.208(1) 0.2528 Uani ? ?
F5 1.252(2) 0.269(3) 1.106(1) 0.2528 Uani ? ?
F6 1.342(1) 0.300(3) 1.236(1) 0.2528 Uani ? ?
O1 0.5575(8) 0.217(1) 0.8706(8) 0.072(5) Uani ? ?
O2 0.9386(8) 0.426(1) 0.5901(7) 0.070(4) Uani ? ?
O3 1.0530(9) 0.510(1) 0.7736(9) 0.072(4) Uani ? ?
O4 0.4889(10) 0.012(1) 0.7455(9) 0.075(5) Uani ? ?
O5 0.226(3) 0.451(4) 0.560(2) 0.25(2) Uani ? ?
O6 0.140(1) 0.283(2) 0.524(1) 0.145(7) Uani ? ?
O7 0.074(2) 0.485(3) 0.465(2) 0.21(1) Uani ? ?
O8 1.207(2) 0.026(3) 1.157(2) 0.158(9) Uani ? ?
O9 1.334(1) 0.057(2) 1.286(1) 0.122(6) Uani ? ?
O10 1.375(3) 0.084(5) 1.159(3) 0.28(2) Uani ? ?
O11 0.901(1) 0.210(2) 0.410(1) 0.140(8) Uani ? ?
N1 0.674(1) 0.253(2) 0.8137(8) 0.057(4) Uani ? ?
N2 0.8291(10) 0.375(2) 0.6496(9) 0.056(5) Uani ? ?
N3 1.165(1) 0.401(2) 0.7371(10) 0.062(5) Uani ? ?
N4 0.352(1) 0.118(2) 0.7064(10) 0.060(5) Uani ? ?
C1 0.588(1) 0.230(2) 0.801(1) 0.059(6) Uani ? ?
C2 0.646(1) 0.229(3) 0.950(1) 0.096(9) Uani ? ?
C3 0.726(1) 0.262(2) 0.9122(9) 0.056(5) Uani ? ?
C4 0.812(1) 0.181(2) 0.9453(10) 0.050(5) Uani ? ?
C5 0.897(1) 0.230(2) 1.000(1) 0.081(8) Uani ? ?
C6 0.978(2) 0.163(3) 1.037(2) 0.101(10) Uani ? ?
C7 0.978(3) 0.045(3) 1.019(2) 0.12(1) Uani ? ?
C8 0.896(2) -0.005(3) 0.960(2) 0.15(1) Uani ? ?
C9 0.812(2) 0.064(3) 0.923(3) 0.16(1) Uani ? ?
C10 0.917(1) 0.373(2) 0.652(1) 0.060(6) Uani ? ?
C11 0.850(2) 0.469(2) 0.529(1) 0.076(7) Uani ? ?
C12 0.772(1) 0.448(2) 0.572(1) 0.065(6) Uani ? ?
C13 0.688(1) 0.375(2) 0.516(1) 0.062(6) Uani ? ?
C14 0.694(2) 0.260(3) 0.487(1) 0.085(8) Uani ? ?
C15 0.620(2) 0.189(3) 0.442(2) 0.11(1) Uani ? ?
C16 0.532(2) 0.231(3) 0.417(2) 0.11(1) Uani ? ?
C17 0.513(1) 0.350(4) 0.442(2) 0.12(1) Uani ? ?
C18 0.600(2) 0.425(3) 0.496(1) 0.091(8) Uani ? ?
C19 0.509(1) 0.218(2) 0.714(1) 0.064(7) Uani ? ?
C20 0.546(1) 0.184(3) 0.643(1) 0.105(9) Uani ? ?
C21 0.460(2) 0.342(2) 0.699(2) 0.090(8) Uani ? ?
C22 0.445(1) 0.114(2) 0.725(1) 0.059(6) Uani ? ?
C23 0.419(1) -0.085(2) 0.755(2) 0.081(7) Uani ? ?
C24 0.321(2) -0.010(2) 0.719(1) 0.076(8) Uani ? ?
C25 0.265(2) -0.011(2) 0.780(1) 0.067(7) Uani ? ?
C26 0.300(2) 0.058(3) 0.855(2) 0.089(9) Uani ? ?
C27 0.243(3) 0.063(3) 0.914(1) 0.12(1) Uani ? ?
C28 0.160(3) 0.012(4) 0.894(3) 0.13(2) Uani ? ?
C29 0.130(2) -0.066(3) 0.828(3) 0.13(1) Uani ? ?
C30 0.183(2) -0.073(2) 0.759(2) 0.098(10) Uani ? ?
C31 1.002(1) 0.313(2) 0.715(1) 0.066(6) Uani ? ?
C32 0.979(1) 0.279(2) 0.803(1) 0.081(7) Uani ? ?
C33 1.031(2) 0.200(2) 0.672(1) 0.077(7) Uani ? ?
C34 1.078(1) 0.406(2) 0.739(1) 0.056(6) Uani ? ?
C35 1.135(2) 0.593(2) 0.785(2) 0.11(1) Uani ? ?
C36 1.219(2) 0.515(2) 0.772(1) 0.064(6) Uani ? ?
C37 1.304(1) 0.498(2) 0.846(1) 0.1138 Uani ? ?
C38 1.302(1) 0.416(2) 0.911(1) 0.1138 Uani ? ?
C39 1.386(1) 0.392(2) 0.979(1) 0.1138 Uani ? ?
C40 1.472(1) 0.451(2) 0.984(1) 0.1138 Uani ? ?
C41 1.474(1) 0.533(2) 0.919(1) 0.1138 Uani ? ?
C42 1.390(1) 0.557(2) 0.851(1) 0.1138 Uani ? ?
C45 0.191(1) 0.378(2) 0.4116(10) 0.2276 Uani ? ?
C46 1.267(1) 0.240(2) 1.187(1) 0.2528 Uani ? ?
H2 0.6511 0.2190 1.0082 0.1008 Uani ? ?
H3 0.7449 0.3444 0.9265 0.0768 Uani ? ?
H4 0.8991 0.3154 1.0122 0.0883 Uani ? ?
H5 1.0340 0.2013 1.0756 0.1088 Uani ? ?
H6 1.0331 -0.0053 1.0460 0.1034 Uani ? ?
H7 0.8963 -0.0886 0.9440 0.1771 Uani ? ?
H8 0.7566 0.0271 0.8836 0.1747 Uani ? ?
H10 0.8411 0.5034 0.4744 0.1148 Uani ? ?
H11 0.7513 0.5238 0.5882 0.1232 Uani ? ?
H12 0.7567 0.2263 0.5006 0.0978 Uani ? ?
H13 0.6318 0.1076 0.4280 0.1134 Uani ? ?
H14 0.4810 0.1817 0.3824 0.1233 Uani ? ?
H15 0.4495 0.3822 0.4260 0.1083 Uani ? ?
H16 0.5913 0.5048 0.5157 0.0961 Uani ? ?
H17 0.5801 0.1081 0.6567 0.0996 Uani ? ?
H18 0.5888 0.2465 0.6373 0.0996 Uani ? ?
H19 0.4941 0.1760 0.5912 0.0996 Uani ? ?
H20 0.5052 0.4036 0.6974 0.1008 Uani ? ?
H21 0.4082 0.3414 0.6463 0.1008 Uani ? ?
H22 0.4354 0.3600 0.7448 0.1144 Uani ? ?
H24 0.4307 -0.1662 0.7766 0.0895 Uani ? ?
H25 0.2825 -0.0434 0.6648 0.0923 Uani ? ?
H26 0.3593 0.1015 0.8679 0.0830 Uani ? ?
H27 0.2683 0.1033 0.9681 0.1158 Uani ? ?
H28 0.1184 0.0304 0.9263 0.1312 Uani ? ?
H29 0.0766 -0.1177 0.8226 0.1235 Uani ? ?
H30 0.1573 -0.1174 0.7072 0.1144 Uani ? ?
H31 0.9579 0.3505 0.8244 0.0911 Uani ? ?
H32 0.9308 0.2175 0.7912 0.0911 Uani ? ?
H33 1.0364 0.2489 0.8449 0.0911 Uani ? ?
H34 0.9788 0.1441 0.6542 0.0895 Uani ? ?
H35 1.0852 0.1607 0.7122 0.1270 Uani ? ?
H36 1.0476 0.2266 0.6238 0.0895 Uani ? ?
H38 1.1367 0.6787 0.7978 0.1270 Uani ? ?
H39 1.2380 0.5521 0.7279 0.1880 Uani ? ?
H40 1.243(1) 0.376(3) 0.908(2) 0.1138 Uani ? ?
H41 1.384(2) 0.336(2) 1.023(1) 0.1138 Uani ? ?
H42 1.529(1) 0.435(3) 1.030(1) 0.11(1) Uani ? ?
H43 1.533(1) 0.573(3) 0.922(2) 0.11(2) Uani ? ?
H44 1.392(2) 0.613(2) 0.807(1) 0.1138 Uani ? ?
H45 0.9420 0.2550 0.4550 0.0923 Uani ? ?
H46 0.8400 0.1800 0.3800 0.0768 Uani ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag(1) N(1) 2.12(1) ? ? yes
Ag(1) N(2) 2.16(1) ? ? yes
Ag(2) N(3) 2.18(1) ? ? yes
Ag(2) N(4) 2.16(1) ? ? yes
S(1) O(5) 1.46(2) ? ? yes
S(1) O(6) 1.33(2) ? ? yes
S(1) O(7) 1.40(3) ? ? yes
S(1) C(45) 1.79(2) ? ? yes
S(2) O(8) 1.47(2) ? ? yes
S(2) O(9) 1.47(2) ? ? yes
S(2) O(10) 1.35(5) ? ? yes
S(2) C(46) 1.70(2) ? ? yes
O(1) C(1) 1.33(2) ? ? yes
O(1) C(2) 1.47(2) ? ? yes
O(2) C(10) 1.33(2) ? ? yes
O(2) C(11) 1.41(2) ? ? yes
O(3) C(34) 1.35(2) ? ? yes
O(3) C(35) 1.42(2) ? ? yes
O(4) C(22) 1.32(2) ? ? yes
O(4) C(23) 1.51(2) ? ? yes
N(1) C(1) 1.26(2) ? ? yes
N(1) C(3) 1.51(2) ? ? yes
N(2) C(10) 1.25(2) ? ? yes
N(2) C(12) 1.46(2) ? ? yes
N(3) C(34) 1.28(2) ? ? yes
N(3) C(36) 1.48(2) ? ? yes
N(4) C(22) 1.27(2) ? ? yes
N(4) C(24) 1.45(2) ? ? yes
C(1) C(19) 1.49(2) ? ? yes
C(2) C(3) 1.52(2) ? ? yes
C(3) C(4) 1.55(2) ? ? yes
C(4) C(5) 1.36(2) ? ? yes
C(4) C(9) 1.33(3) ? ? yes
C(5) C(6) 1.34(3) ? ? yes
C(6) C(7) 1.29(4) ? ? yes
C(7) C(8) 1.35(3) ? ? yes
C(8) C(9) 1.34(3) ? ? yes
C(10) C(31) 1.50(2) ? ? yes
C(11) C(12) 1.54(3) ? ? yes
C(12) C(13) 1.54(2) ? ? yes
C(13) C(14) 1.38(3) ? ? yes
