#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101181.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_1101181 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Jon Zubieta' 'Wayne Ouellette' _chemical_formula_sum 'C4 H17.5 N O11.75 P2 V2' _[local]_cod_chemical_formula_sum_orig 'C4 H17.50 N O11.75 P2 V2' _chemical_formula_weight 431.51 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.5794(11) _cell_length_b 10.2424(8) _cell_length_c 18.7815(14) _cell_angle_alpha 90.00 _cell_angle_beta 98.8370(10) _cell_angle_gamma 90.00 _cell_volume 2771.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _exptl_crystal_density_diffrn 2.068 _diffrn_ambient_temperature 90(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 V1 V 0.15469(3) 0.62181(4) 0.08849(2) 0.01450(13) Uani 1 1 d . . . V2 V 0.22975(4) 0.56336(5) 0.28294(2) 0.02063(14) Uani 1 1 d . . . P1 P 0.16015(5) 0.33944(6) 0.17148(3) 0.01293(15) Uani 1 1 d . . . P2 P 0.21799(5) 0.38091(6) 0.42608(3) 0.01342(15) Uani 1 1 d . . . O1 O 0.19108(13) 0.80720(18) 0.07557(10) 0.0165(4) Uani 1 1 d . . . O2 O 0.20845(16) 0.57710(19) 0.00276(10) 0.0202(4) Uani 1 1 d . . . O3 O 0.04484(16) 0.6341(2) 0.06918(14) 0.0306(5) Uani 1 1 d . . . O4 O 0.1936(2) 0.6558(2) 0.19040(12) 0.0317(6) Uani 1 1 d . . . O5 O 0.17126(14) 0.43479(18) 0.11024(10) 0.0169(4) Uani 1 1 d . . . O6 O 0.15681(15) 0.41020(19) 0.24249(10) 0.0193(4) Uani 1 1 d . . . O7 O 0.33253(17) 0.5100(2) 0.27584(13) 0.0331(5) Uani 1 1 d . . . O8 O 0.26146(14) 0.73995(18) 0.32440(10) 0.0184(4) Uani 1 1 d . . . O9 O 0.21471(14) 0.50492(17) 0.38075(10) 0.0177(4) Uani 1 1 d . . . O90 O 0.0803(2) 0.6500(3) 0.30017(17) 0.0482(7) Uani 1 1 d . . . O91 O 0.0083(2) 0.9200(3) 0.05864(19) 0.0518(8) Uani 1 1 d . . . O92 O 0.0479(6) 0.9134(6) 0.3081(4) 0.108(3) Uani 0.75 1 d P . . N1A N 0.1337(3) 0.6924(3) 0.46749(19) 0.0244(9) Uani 0.732(8) 1 d P A 1 H1A1 H 0.0793 0.7358 0.4546 0.037 Uiso 0.732(8) 1 calc PR A 1 H1A2 H 0.1273 0.6339 0.5029 0.037 Uiso 0.732(8) 1 calc PR A 1 H1A3 H 0.1490 0.6493 0.4286 0.037 Uiso 0.732(8) 1 calc PR A 1 N1B N 0.1616(7) 0.8431(9) 0.4308(5) 0.022(2) Uani 0.268(8) 1 d P A 2 H1B1 H 0.1581 0.7870 0.3930 0.033 Uiso 0.268(8) 1 calc PR A 2 H1B2 H 0.1955 0.9144 0.4221 0.033 Uiso 0.268(8) 1 calc PR A 2 H1B3 H 0.1034 0.8686 0.4366 0.033 Uiso 0.268(8) 1 calc PR A 2 C1 C 0.05125(18) 0.2560(2) 0.14771(14) 0.0154(5) Uani 1 1 d . . . H1A H 0.0563 0.1947 0.1077 0.019 Uiso 1 1 calc R . . H1B H 0.0386 0.2039 0.1895 0.019 Uiso 1 1 calc R . . C2 C 0.12257(19) 0.2756(2) 0.39197(14) 0.0162(5) Uani 1 1 d . . . H2A H 0.1360 0.2323 0.3476 0.019 Uiso 1 1 calc R . . H2B H 0.1168 0.2067 0.4280 0.019 Uiso 1 1 calc R . . C3 C 0.03043(19) 0.3485(3) 0.37515(14) 0.0172(5) Uani 1 1 d . . . H3A H 0.0342 0.4121 0.3360 0.021 Uiso 1 1 calc R . . H3B H 0.0194 0.3978 0.4184 0.021 Uiso 1 1 calc R . . C4 C 0.2038(2) 0.7815(4) 0.49273(18) 0.0335(8) Uani 1 1 d . . . H4A H 0.1897 0.8224 0.5376 0.040 Uiso 1 1 calc R A 1 H4B H 0.2051 0.8514 0.4565 0.040 Uiso 1 1 calc R A 1 H4 H 0.205(3) 0.706(5) 0.196(3) 0.036(15) Uiso 1 1 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 V1 0.0241(2) 0.0089(2) 0.0098(2) 0.00157(14) 0.00016(16) -0.00243(16) V2 0.0388(3) 0.0122(2) 0.0094(2) 0.00016(15) -0.00087(18) -0.00773(19) P1 0.0213(3) 0.0085(3) 0.0086(3) 0.0013(2) 0.0012(2) -0.0003(2) P2 0.0243(3) 0.0071(3) 0.0084(3) -0.0009(2) 0.0009(2) 0.0021(2) O1 0.0241(10) 0.0093(8) 0.0149(9) 0.0016(7) -0.0005(7) -0.0012(7) O2 0.0384(12) 0.0115(9) 0.0112(9) 0.0015(7) 0.0050(8) -0.0013(8) O3 0.0287(12) 0.0191(10) 0.0427(14) 0.0072(10) 0.0011(10) -0.0033(9) O4 0.0710(19) 0.0112(10) 0.0105(9) 0.0017(8) -0.0018(10) -0.0096(11) O5 0.0290(10) 0.0102(8) 0.0117(8) 0.0027(6) 0.0040(7) -0.0001(7) O6 0.0348(11) 0.0124(8) 0.0108(8) -0.0010(7) 0.0038(8) -0.0062(8) O7 0.0372(13) 0.0295(12) 0.0326(13) -0.0141(10) 0.0058(10) -0.0045(10) O8 0.0249(10) 0.0141(9) 0.0159(9) -0.0044(7) 0.0024(7) -0.0032(7) O9 0.0325(11) 0.0087(8) 0.0115(8) 0.0005(6) 0.0027(7) 0.0019(7) O90 0.0595(18) 0.0314(14) 0.0508(17) 0.0054(12) -0.0004(14) -0.0036(13) O91 0.0324(14) 0.0529(18) 0.071(2) 0.0033(16) 0.0109(14) 0.0128(13) O92 0.170(7) 0.047(3) 0.136(6) 0.002(3) 0.117(5) -0.003(3) N1A 0.0318(19) 0.0190(17) 0.0232(17) -0.0006(13) 0.0064(14) 0.0045(14) N1B 0.033(5) 0.018(4) 0.015(4) 0.008(3) 0.006(4) 0.006(4) C1 0.0213(12) 0.0108(11) 0.0138(11) -0.0013(9) 0.0015(9) -0.0001(9) C2 0.0245(13) 0.0099(11) 0.0137(11) -0.0015(9) 0.0018(10) 0.0004(9) C3 0.0238(13) 0.0108(11) 0.0159(12) -0.0012(9) -0.0006(10) 0.0002(10) C4 0.043(2) 0.0339(18) 0.0238(15) -0.0004(13) 0.0067(14) 0.0178(16) 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 V1 O3 1.592(2) . ? V1 O4 1.942(2) . ? V1 O2 1.951(2) . ? V1 O5 1.9657(18) . ? V1 O1 1.9964(19) . ? V2 O7 1.620(3) . ? V2 O9 1.9760(19) . ? V2 O4 1.978(2) . ? V2 O6 1.980(2) . ? V2 O8 1.9952(19) . ? V2 O90 2.421(3) . ? P1 O8 1.524(2) 4_545 ? P1 O6 1.5251(19) . ? P1 O5 1.5363(19) . ? P1 C1 1.798(3) . ? P2 O9 1.5258(19) . ? P2 O2 1.5296(19) 6_566 ? P2 O1 1.530(2) 4_545 ? P2 C2 1.799(3) . ? O1 P2 1.530(2) 4 ? O2 P2 1.5296(19) 6_565 ? O8 P1 1.524(2) 4 ? N1A C4 1.397(5) . ? N1B C4 1.382(9) . ? C1 C3 1.530(4) 2 ? C2 C3 1.527(4) . ? C3 C1 1.530(4) 2 ? C4 C4 1.481(6) 7_566 ? _cod_database_code 1101181