#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7100295.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_7100295 _journal_name_full 'Chemical Communications' _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'R. Puddephatt' 'Michael C. Jennings' 'Nancy Yue' _publ_section_title ; Ring-Opening Polymerisation of Coordination Compounds: A Silver(I) Network with Both Ring and Polymer Components ; _chemical_formula_sum 'C44 H46 Ag2 B2 Cl4 F8 N10 O5' _chemical_formula_weight 1326.07 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.0047(7) _cell_length_b 15.8034(8) _cell_length_c 12.9509(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.229(3) _cell_angle_gamma 90.00 _cell_volume 2591.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.700 _diffrn_ambient_temperature 150(2) 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 0.29278(3) 0.49221(2) 1.11831(3) 0.02703(14) Uani 1 1 d . . . N11 N 0.2472(3) 0.3754(2) 1.0243(3) 0.0281(9) Uani 1 1 d . . . C12 C 0.2714(4) 0.3556(3) 0.9322(4) 0.0291(11) Uani 1 1 d . . . H12A H 0.3059 0.3967 0.8986 0.035 Uiso 1 1 calc R . . C13 C 0.2481(4) 0.2775(3) 0.8838(4) 0.0269(11) Uani 1 1 d . . . H13A H 0.2671 0.2657 0.8186 0.032 Uiso 1 1 calc R . . C14 C 0.1973(3) 0.2167(3) 0.9307(3) 0.0219(10) Uani 1 1 d . . . C15 C 0.1714(4) 0.2368(3) 1.0258(3) 0.0261(11) Uani 1 1 d . . . H15A H 0.1362 0.1968 1.0605 0.031 Uiso 1 1 calc R . . C16 C 0.1974(4) 0.3158(3) 1.0693(4) 0.0297(12) Uani 1 1 d . . . H16A H 0.1793 0.3289 1.1345 0.036 Uiso 1 1 calc R . . N17 N 0.1664(3) 0.1368(2) 0.8824(3) 0.0252(9) Uani 1 1 d . . . C18 C 0.0584(4) 0.1072(3) 0.8792(4) 0.0332(12) Uani 1 1 d . . . H18A H 0.0194 0.1514 0.9070 0.050 Uiso 1 1 calc R . . H18B H 0.0615 0.0561 0.9227 0.050 Uiso 1 1 calc R . . H18C H 0.0225 0.0942 0.8058 0.050 Uiso 1 1 calc R . . C19 C 0.2302(4) 0.0841(3) 0.8435(3) 0.0257(11) Uani 1 1 d . . . O20 O 0.1959(3) 0.0205(2) 0.7934(3) 0.0334(8) Uani 1 1 d . . . C21 C 0.3473(4) 0.1022(3) 0.8641(3) 0.0219(10) Uani 1 1 d . . . N22 N 0.3848(3) 0.0969(2) 0.7762(3) 0.0223(9) Uani 1 1 d . . . C23 C 0.4890(4) 0.1037(3) 0.7858(3) 0.0227(10) Uani 1 1 d . . . C24 C 0.5598(4) 0.1130(3) 0.8834(3) 0.0235(10) Uani 1 1 d . . . H24A H 0.6336 0.1174 0.8878 0.028 Uiso 1 1 calc R . . C25 C 0.5204(4) 0.1158(3) 0.9734(4) 0.0273(11) Uani 1 1 d . . . H25A H 0.5671 0.1208 1.0413 0.033 Uiso 1 1 calc R . . C26 C 0.4124(4) 0.1114(3) 0.9645(3) 0.0268(11) Uani 1 1 d . . . H26A H 0.3836 0.1145 1.0255 0.032 Uiso 1 1 calc R . . C27 C 0.5241(4) 0.0921(3) 0.6835(3) 0.0229(10) Uani 1 1 d . . . O28 O 0.4962(3) 0.0280(2) 0.6299(2) 0.0292(8) Uani 1 1 d . . . N29 N 0.5853(3) 0.1512(2) 0.6528(3) 0.0230(9) Uani 1 1 d . . . C30 C 0.6336(4) 0.1317(3) 0.5638(4) 0.0348(13) Uani 1 1 d . . . H30A H 0.6082 0.0766 0.5337 0.052 Uiso 1 1 calc R . . H30B H 0.7106 0.1301 0.5889 0.052 Uiso 1 1 calc R . . H30C H 0.6141 0.1755 0.5092 0.052 Uiso 1 1 calc R . . C31 C 0.6120(4) 0.2288(3) 0.7082(3) 0.0218(10) Uani 1 1 d . . . C32 C 0.5336(4) 0.2829(3) 0.7268(3) 0.0240(11) Uani 1 1 d . . . H32A H 0.4610 0.2688 0.7031 0.029 Uiso 1 1 calc R . . C33 C 0.5640(4) 0.3574(3) 0.7805(3) 0.0251(11) Uani 1 1 d . . . H33A H 0.5106 0.3938 0.7943 0.030 Uiso 1 1 calc R . . N34 N 0.6654(3) 0.3812(2) 0.8145(3) 0.0235(9) Uani 1 1 d . . . C35 C 0.7394(4) 0.3283(3) 0.7937(3) 0.0264(11) Uani 1 1 d . . . H35A H 0.8115 0.3443 0.8163 0.032 Uiso 1 1 calc R . . C36 C 0.7167(4) 0.2531(3) 0.7419(3) 0.0255(11) Uani 1 1 d . . . H36A H 0.7717 0.2179 0.7292 0.031 Uiso 1 1 calc R . . B40 B 0.2272(5) 0.0280(4) 1.1578(5) 0.0409(16) Uani 1 1 d . . . F41 F 0.3027(3) 0.0901(3) 1.1903(3) 0.0665(10) Uani 1 1 d . . . F42 F 0.1290(3) 0.0605(2) 1.1542(3) 0.0685(11) Uani 1 1 d . . . F43 F 0.2323(3) 0.0022(2) 1.0556(3) 0.0607(10) Uani 1 1 d . . . F44 F 0.2469(3) -0.0402(2) 1.2256(3) 0.0679(11) Uani 1 1 d . . . O51 O -0.0805(8) 0.0559(7) 0.4555(8) 0.080(3) Uiso 0.50 1 d PD A -1 C52 C -0.0569(9) 0.0459(7) 0.5617(8) 0.038(3) Uiso 0.50 1 d PD A -1 H52A H -0.1220 0.0411 0.5886 0.045 Uiso 0.50 1 calc PR A -1 H52B H -0.0148 0.0944 0.5970 0.045 Uiso 0.50 1 calc PR A -1 C53 C 0.0086(9) -0.0374(8) 0.5819(8) 0.042(3) Uiso 0.50 1 d PD A -1 H53A H -0.0342 -0.0831 0.6035 0.050 Uiso 0.50 1 calc PR A -1 H53B H 0.0725 -0.0289 0.6395 0.050 Uiso 0.50 1 calc PR A -1 C54 C 0.0413(11) -0.0626(8) 0.4755(11) 0.053(4) Uiso 0.50 1 d PD A -1 H54A H 0.1183 -0.0713 0.4856 0.064 Uiso 0.50 1 calc PR A -1 H54B H 0.0024 -0.1127 0.4408 0.064 Uiso 0.50 1 calc PR A -1 C55 C 0.0051(4) 0.0165(3) 0.4195(4) 0.177(16) Uiso 0.50 1 d PD A -1 H55A H 0.0651 0.0566 0.4296 0.212 Uiso 0.50 1 calc PR A -1 H55B H -0.0183 0.0047 0.3427 0.212 Uiso 0.50 1 calc PR A -1 C60 C 0.9114(4) 0.1484(3) 0.1119(4) 0.0369(13) Uani 1 1 d RD . . H60A H 0.9607 0.1097 0.0874 0.044 Uiso 1 1 calc R . . H60B H 0.8600 0.1134 0.1389 0.044 Uiso 1 1 calc R . . Cl61 Cl 0.84409(13) 0.20983(11) 0.00527(12) 0.0570(4) Uani 1 1 d D . . Cl62 Cl 0.98249(11) 0.21240(11) 0.21519(11) 0.0542(4) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.0360(2) 0.0176(2) 0.0279(2) -0.00167(15) 0.00825(16) -0.00144(17) N11 0.037(3) 0.020(2) 0.028(2) -0.0034(17) 0.0092(18) 0.0019(19) C12 0.032(3) 0.026(3) 0.030(3) 0.001(2) 0.008(2) -0.003(2) C13 0.032(3) 0.022(3) 0.028(3) -0.001(2) 0.008(2) -0.001(2) C14 0.022(3) 0.020(3) 0.025(2) -0.0025(19) 0.007(2) 0.001(2) C15 0.029(3) 0.021(3) 0.032(3) 0.001(2) 0.013(2) -0.005(2) C16 0.035(3) 0.031(3) 0.026(3) -0.006(2) 0.013(2) -0.002(2) N17 0.024(2) 0.022(2) 0.031(2) -0.0033(17) 0.0100(17) -0.0021(18) C18 0.027(3) 0.030(3) 0.044(3) -0.010(2) 0.013(2) -0.005(2) C19 0.033(3) 0.023(3) 0.025(2) -0.002(2) 0.016(2) -0.001(2) O20 0.031(2) 0.031(2) 0.042(2) -0.0185(16) 0.0166(16) -0.0100(16) C21 0.027(3) 0.016(2) 0.026(2) -0.0062(19) 0.013(2) -0.004(2) N22 0.029(2) 0.016(2) 0.026(2) -0.0012(16) 0.0142(17) 0.0012(17) C23 0.031(3) 0.015(2) 0.026(2) -0.0001(19) 0.014(2) 0.001(2) C24 0.025(3) 0.019(2) 0.028(3) 0.0004(19) 0.010(2) 0.004(2) C25 0.030(3) 0.032(3) 0.020(2) 0.000(2) 0.005(2) 0.003(2) C26 0.035(3) 0.025(3) 0.025(3) -0.002(2) 0.015(2) -0.002(2) C27 0.023(3) 0.020(3) 0.028(2) -0.001(2) 0.012(2) -0.003(2) O28 0.040(2) 0.0218(18) 0.0309(18) -0.0089(15) 0.0180(16) -0.0107(15) N29 0.029(2) 0.020(2) 0.024(2) -0.0030(16) 0.0140(17) -0.0018(17) C30 0.050(4) 0.032(3) 0.032(3) -0.010(2) 0.029(2) -0.010(3) C31 0.034(3) 0.013(2) 0.021(2) -0.0008(18) 0.013(2) -0.001(2) C32 0.027(3) 0.021(3) 0.025(2) 0.004(2) 0.009(2) 0.001(2) C33 0.033(3) 0.018(3) 0.028(3) 0.004(2) 0.014(2) 0.006(2) N34 0.031(2) 0.014(2) 0.028(2) 0.0019(16) 0.0134(18) 0.0000(18) C35 0.026(3) 0.024(3) 0.030(3) -0.001(2) 0.009(2) -0.003(2) C36 0.025(3) 0.024(3) 0.031(3) -0.002(2) 0.012(2) 0.002(2) B40 0.035(4) 0.040(4) 0.051(4) 0.010(3) 0.015(3) 0.015(3) F41 0.054(2) 0.082(3) 0.064(2) -0.006(2) 0.0156(18) -0.009(2) F42 0.042(2) 0.064(3) 0.107(3) 0.033(2) 0.033(2) 0.0243(19) F43 0.073(3) 0.063(3) 0.0442(19) 0.0048(16) 0.0105(17) 0.0140(19) F44 0.080(3) 0.062(2) 0.068(2) 0.033(2) 0.030(2) 0.029(2) C60 0.032(3) 0.038(3) 0.041(3) -0.004(2) 0.008(2) 0.001(2) Cl61 0.0581(10) 0.0612(11) 0.0510(9) 0.0071(8) 0.0108(7) 0.0202(8) Cl62 0.0381(9) 0.0757(11) 0.0504(9) -0.0172(8) 0.0134(7) -0.0072(8) 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 N34 2.199(4) 3_667 ? Ag N11 2.216(4) . ? Ag N22 2.545(4) 4_566 ? N11 C12 1.340(6) . ? N11 C16 1.348(6) . ? C12 C13 1.386(6) . ? C12 H12A 0.9500 . ? C13 C14 1.383(6) . ? C13 H13A 0.9500 . ? C14 C15 1.387(6) . ? C14 N17 1.426(6) . ? C15 C16 1.380(6) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N17 C19 1.351(6) . ? N17 C18 1.472(6) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 O20 1.223(5) . ? C19 C21 1.511(6) . ? C21 N22 1.340(5) . ? C21 C26 1.388(6) . ? N22 C23 1.336(6) . ? N22 Ag 2.544(4) 4_565 ? C23 C24 1.390(6) . ? C23 C27 1.509(6) . ? C24 C25 1.378(6) . ? C24 H24A 0.9500 . ? C25 C26 1.385(6) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 O28 1.235(5) . ? C27 N29 1.344(5) . ? N29 C31 1.423(5) . ? N29 C30 1.466(5) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.385(6) . ? C31 C32 1.394(6) . ? C32 C33 1.379(6) . ? C32 H32A 0.9500 . ? C33 N34 1.344(6) . ? C33 H33A 0.9500 . ? N34 C35 1.349(6) . ? N34 Ag 2.199(4) 3_667 ? C35 C36 1.363(6) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? B40 F42 1.367(7) . ? B40 F44 1.377(7) . ? B40 F41 1.385(8) . ? B40 F43 1.401(7) . ? O51 C52 1.348(12) . ? O51 C55 1.442(10) . ? C52 C53 1.558(14) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.583(14) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.468(12) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C60 Cl61 1.751(5) . ? C60 Cl62 1.761(5) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? _cod_database_code 7100295