#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051307.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_7051307 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_moiety '(C12 H26 N2 O4).(C8 F16 I2)' _chemical_formula_sum 'C20 H26 F16 I2 N2 O4' _chemical_formula_weight 916.23 _symmetry_cell_setting Monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _[local]_cod_cif_authors_sg_H-M 'I 2/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 31.1690(13) _cell_length_b 5.4620(2) _cell_length_c 19.6270(8) _cell_angle_alpha 90.00 _cell_angle_beta 102.81 _cell_angle_gamma 90.00 _cell_volume 3258.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.868 _diffrn_ambient_temperature 293(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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I I 0.373461(10) 0.09232(6) 0.303473(15) 0.08763(17) Uani 1 d . . . C7 C 0.3150(2) -0.0629(9) 0.2345(3) 0.0930(14) Uani 1 d . . . F1 F 0.27834(11) 0.0193(9) 0.25173(17) 0.1219(11) Uani 1 d . . . F2 F 0.31587(16) -0.3059(6) 0.23972(19) 0.1465(16) Uani 1 d . . . C8 C 0.31236(13) 0.0070(8) 0.1576(2) 0.0695(9) Uani 1 d . . . F3 F 0.31650(10) 0.2495(4) 0.15430(14) 0.0944(8) Uani 1 d . . . F4 F 0.34681(9) -0.0973(6) 0.13782(15) 0.1036(10) Uani 1 d . . . C9 C 0.26947(14) -0.0679(7) 0.1040(2) 0.0704(10) Uani 1 d . . . F5 F 0.25997(11) -0.3024(6) 0.11528(15) 0.1065(9) Uani 1 d . . . F6 F 0.23638(9) 0.0708(6) 0.11549(16) 0.1040(10) Uani 1 d . . . C10 C 0.27215(12) -0.0407(7) 0.0271(2) 0.0648(9) Uani 1 d . . . F7 F 0.29697(9) -0.2224(6) 0.01043(14) 0.1025(9) Uani 1 d . . . F8 F 0.29257(9) 0.1720(6) 0.01964(14) 0.0947(8) Uani 1 d . . . O1 O 0.42994(10) 0.2080(8) 0.53592(17) 0.0956(9) Uani 1 d . . . C1 C 0.39985(18) 0.3472(12) 0.4897(3) 0.1027(16) Uani 1 d . . . H1A H 0.3849 0.4589 0.5152 0.123 Uiso 1 calc R . . H1B H 0.3780 0.2419 0.4612 0.123 Uiso 1 calc R . . C2 C 0.4238(2) 0.4888(11) 0.4442(3) 0.1041(16) Uani 1 d . . . H2A H 0.4035 0.5994 0.4146 0.125 Uiso 1 calc R . . H2B H 0.4467 0.5866 0.4733 0.125 Uiso 1 calc R . . N N 0.44365(12) 0.3267(8) 0.4002(2) 0.0822(10) Uani 1 d . . . H1N H 0.462(2) 0.222(14) 0.444(3) 0.15(2) Uiso 1 d . . . C3 C 0.47041(19) 0.4605(12) 0.3616(3) 0.1062(17) Uani 1 d DU . . H3A H 0.4896 0.5710 0.3930 0.127 Uiso 1 calc R . . H3B H 0.4515 0.5585 0.3259 0.127 Uiso 1 calc R . . C4 C 0.4970(2) 0.2991(15) 0.3285(3) 0.129(2) Uani 1 d DU . . H4A H 0.5108 0.3901 0.2967 0.155 Uiso 0.745(10) calc PR A 1 H4B H 0.4791 0.1700 0.3027 0.155 Uiso 0.745(10) calc PR A 1 H4C H 0.4799 0.2789 0.2811 0.155 Uiso 0.255(10) calc PR A 2 H4D H 0.5222 0.3976 0.3246 0.155 Uiso 0.255(10) calc PR A 2 O2 O 0.53058(16) 0.1960(10) 0.3872(2) 0.0890(17) Uani 0.745(10) d PDU A 1 C5 C 0.5577(2) 0.0514(16) 0.3650(3) 0.123(2) Uani 1 d DU . . H5A H 0.5732 0.1453 0.3361 0.148 Uiso 0.745(10) calc PR A 1 H5B H 0.5408 -0.0739 0.3357 0.148 Uiso 0.745(10) calc PR A 1 H5C H 0.5662 0.2223 0.3693 0.148 Uiso 0.255(10) calc PR A 2 H5D H 0.5655 -0.0050 0.3225 0.148 Uiso 0.255(10) calc PR A 2 C6 C 0.58963(16) -0.0668(9) 0.4198(3) 0.1016(17) Uani 1 d DU . . H6A H 0.6084 -0.1710 0.3988 0.122 Uiso 1 calc R . . H6B H 0.6081 0.0572 0.4472 0.122 Uiso 1 calc R . . O2' O 0.51487(16) 0.0603(9) 0.3481(3) 0.071(4) Uani 0.255(10) d PRDU A 2 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 I 0.0979(3) 0.0768(2) 0.0733(2) 0.00246(13) -0.01277(16) 0.00886(14) C7 0.109(4) 0.075(3) 0.083(3) -0.002(2) -0.004(3) 0.011(3) F1 0.097(2) 0.183(3) 0.089(2) -0.014(2) 0.0266(17) -0.006(2) F2 0.224(4) 0.0734(19) 0.108(2) 0.0240(17) -0.037(2) -0.031(2) C8 0.073(2) 0.0568(19) 0.071(2) 0.0000(18) 0.0002(18) 0.0040(18) F3 0.1173(19) 0.0639(14) 0.0851(16) 0.0059(12) -0.0142(14) -0.0119(14) F4 0.0695(14) 0.147(3) 0.0870(17) -0.0177(16) 0.0028(13) 0.0330(15) C9 0.068(2) 0.063(2) 0.076(2) 0.0027(18) 0.0056(18) 0.0007(18) F5 0.128(2) 0.0826(17) 0.0924(18) 0.0162(15) -0.0104(16) -0.0372(17) F6 0.0748(15) 0.150(3) 0.0855(17) -0.0097(16) 0.0130(13) 0.0297(17) C10 0.0562(19) 0.059(2) 0.074(2) -0.0004(17) 0.0047(17) 0.0016(16) F7 0.0868(16) 0.123(2) 0.0873(17) -0.0154(16) -0.0031(13) 0.0459(17) F8 0.0860(16) 0.1056(19) 0.0823(16) 0.0138(14) -0.0032(13) -0.0362(15) O1 0.0764(18) 0.123(3) 0.084(2) -0.001(2) 0.0117(16) -0.002(2) C1 0.092(3) 0.121(4) 0.095(4) -0.013(3) 0.021(3) 0.023(3) C2 0.122(4) 0.089(3) 0.095(3) -0.007(3) 0.011(3) 0.017(3) N 0.079(2) 0.090(2) 0.070(2) 0.0138(19) -0.0001(17) 0.004(2) C3 0.097(3) 0.115(4) 0.100(4) 0.037(3) 0.006(3) 0.003(3) C4 0.144(5) 0.152(6) 0.105(4) 0.056(4) 0.059(4) 0.014(5) O2 0.101(3) 0.109(4) 0.056(2) -0.006(2) 0.016(2) -0.008(3) C5 0.107(4) 0.189(7) 0.084(3) 0.008(4) 0.042(3) -0.030(5) C6 0.086(3) 0.116(4) 0.118(4) -0.009(3) 0.054(3) -0.007(3) O2' 0.077(7) 0.077(8) 0.064(7) 0.000(5) 0.024(5) -0.017(5) 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 I C7 2.185(5) . NO C7 F2 1.331(5) . NO C7 F1 1.340(7) . NO C7 C8 1.541(7) . NO C8 F3 1.334(5) . NO C8 F4 1.346(5) . NO C8 C9 1.561(6) . NO C9 F6 1.338(5) . NO C9 F5 1.344(5) . NO C9 C10 1.537(6) . NO C10 F7 1.342(5) . NO C10 F8 1.348(5) . NO C10 C10 1.545(7) 2 NO O1 C1 1.380(6) . NO O1 C6 1.399(6) 5_656 NO C1 C2 1.501(9) . NO C1 H1A 0.9700 . NO C1 H1B 0.9700 . NO C2 N 1.465(7) . NO C2 H2A 0.9700 . NO C2 H2B 0.9700 . NO N C3 1.444(7) . NO N H1N 1.09(7) . NO C3 C4 1.457(9) . NO C3 H3A 0.9700 . NO C3 H3B 0.9700 . NO C4 O2' 1.437(9) . NO C4 O2 1.485(8) . NO C4 H4A 0.9700 . NO C4 H4B 0.9700 . NO C4 H4C 0.9700 . NO C4 H4D 0.9700 . NO O2 C5 1.299(8) . NO C5 O2' 1.302(8) . NO C5 C6 1.446(9) . NO C5 H5A 0.9700 . NO C5 H5B 0.9700 . NO C5 H5C 0.9700 . NO C5 H5D 0.9700 . NO C6 O1 1.399(6) 5_656 NO C6 H6A 0.9700 . NO C6 H6B 0.9700 . NO _cod_database_code 7051307