#------------------------------------------------------------------------------ #$Date: 2017-09-25 01:57:27 +0300 (Mon, 25 Sep 2017) $ #$Revision: 201210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100288.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_4100288 loop_ _publ_author_name 'Daniel, Charles' 'Hartl, Hans' _journal_name_full 'Journal of the American Chemical Society' _journal_year 2005 _chemical_formula_sum 'C24 H60 O19 V6' _chemical_formula_weight 958.36 _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 17.5332(15) _cell_length_b 17.5332(15) _cell_length_c 11.224(2) _cell_measurement_temperature 295(2) _cell_volume 2988.2(6) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.598 _cod_original_sg_symbol_H-M 'R -3m' _cod_database_code 4100288 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z' '-x+y, -x, z' '-x, -x+y, -z' 'x-y, -y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z' 'x-y, x, -z' 'x, x-y, z' '-x+y, y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' 'x-y+2/3, x+1/3, -z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 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 C12A C 0.0944(9) 0.1888(18) 0.268(3) 0.107(9) Uani 0.50(4) 2 d SP A 1 H12A H 0.1559 0.2225 0.2450 0.129 Uiso 0.25(2) 1 calc PR A 1 H12B H 0.0667 0.2225 0.2450 0.129 Uiso 0.25(2) 1 calc PR A 1 C2A C 0.0901(15) 0.180(3) 0.392(3) 0.221(18) Uani 0.50(4) 2 d SP A 1 H2A1 H 0.1194 0.2375 0.4276 0.331 Uiso 0.50(4) 2 calc SPR A 1 H2A2 H 0.1183 0.1479 0.4160 0.331 Uiso 0.25(2) 1 calc PR A 1 H2A3 H 0.0295 0.1491 0.4162 0.331 Uiso 0.25(2) 1 calc PR A 1 C12B C 0.0639(12) 0.128(2) 0.325(2) 0.123(10) Uani 0.50(4) 2 d SP A 2 H12C H 0.0062 0.1015 0.3620 0.147 Uiso 0.25(2) 1 calc PR A 2 H12D H 0.0953 0.1015 0.3620 0.147 Uiso 0.25(2) 1 calc PR A 2 C2B C 0.1058(12) 0.212(2) 0.350(3) 0.195(19) Uani 0.50(4) 2 d SP A 2 H2B1 H 0.1094 0.2194 0.4349 0.292 Uiso 0.50(4) 2 calc SPR A 2 H2B2 H 0.0747 0.2386 0.3163 0.292 Uiso 0.25(2) 1 calc PR A 2 H2B3 H 0.1641 0.2384 0.3171 0.292 Uiso 0.25(2) 1 calc PR A 2 C11 C 0.2508(7) 0.2193(6) -0.0189(15) 0.119(5) Uani 0.50 1 d P . . H11A H 0.2857 0.2006 0.0262 0.143 Uiso 0.50 1 calc PR . . H11B H 0.2649 0.2201 -0.1026 0.143 Uiso 0.50 1 calc PR . . C1 C 0.2724(7) 0.3065(7) 0.018(2) 0.145(7) Uani 0.50 1 d P . . H1A H 0.3341 0.3464 0.0055 0.218 Uiso 0.50 1 calc PR . . H1B H 0.2588 0.3058 0.1010 0.218 Uiso 0.50 1 calc PR . . H1C H 0.2387 0.3255 -0.0279 0.218 Uiso 0.50 1 calc PR . . V1 V 0.12347(6) 0.06173(3) 0.11777(10) 0.0775(6) Uani 1 2 d S . . O123 O 0.0000 0.0000 0.0000 0.064(2) Uani 1 12 d S . . O11 O 0.1568(2) 0.1568(2) 0.0000 0.0840(13) Uani 1 2 d S . . O12 O 0.05242(13) 0.1048(3) 0.2005(4) 0.0827(12) Uani 1 2 d S . . O1 O 0.2083(3) 0.10414(15) 0.1989(4) 0.1041(14) Uani 1 2 d S . . 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 C12A 0.119(9) 0.100(16) 0.097(19) -0.010(14) -0.005(7) 0.050(8) C2A 0.34(3) 0.22(4) 0.061(18) 0.013(19) 0.007(9) 0.11(2) C12B 0.155(13) 0.12(2) 0.083(15) -0.027(13) -0.013(6) 0.058(12) C2B 0.32(4) 0.13(2) 0.069(18) -0.062(17) -0.031(8) 0.066(11) C11 0.076(7) 0.094(9) 0.151(13) 0.005(8) 0.001(8) 0.015(7) C1 0.107(9) 0.083(7) 0.197(16) 0.018(11) -0.033(13) 0.011(7) V1 0.0669(8) 0.0778(7) 0.0841(9) -0.0053(2) -0.0105(5) 0.0335(4) O123 0.063(3) 0.063(3) 0.066(5) 0.000 0.000 0.0316(17) O11 0.0676(18) 0.0676(18) 0.101(3) -0.0026(11) 0.0026(11) 0.022(2) O12 0.090(2) 0.075(3) 0.078(3) -0.015(2) -0.0074(10) 0.0376(13) O1 0.081(3) 0.112(2) 0.110(3) -0.0136(12) -0.027(2) 0.0403(14) 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 C12A C2A 1.39(6) . ? C12A O12 1.48(2) . ? C12B C2B 1.36(6) . ? C12B O12 1.44(2) . ? C11 C1 1.440(14) . ? C11 O11 1.468(10) . ? V1 O1 1.577(4) . ? V1 O11 1.973(2) 20 ? V1 O11 1.974(2) . ? V1 O12 1.981(2) . ? V1 O12 1.982(2) 4 ? V1 O123 2.2939(10) . ? O123 V1 2.2939(10) 19 ? O123 V1 2.2939(10) 20 ? O123 V1 2.2939(10) 2 ? O123 V1 2.2939(10) 3 ? O123 V1 2.2939(10) 21 ? O11 C11 1.467(10) 3 ? O11 V1 1.973(2) 3 ? O12 V1 1.982(2) 2 ?