#------------------------------------------------------------------------------ #$Date: 2017-08-15 02:09:12 +0100 (Tue, 15 Aug 2017) $ #$Revision: 199750 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/00/2000069.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_2000069 loop_ _publ_author_name 'Averbuch-Pouchot, M.-T.' 'Durif, A.' _publ_section_title ; Synthesis and crystal-structure of ethylammonium polyvanadate - C~2~H~5~NH~3~VO~3~ ; _journal_coden_ASTM CMCAEK _journal_issue 9 _journal_name_full ; Comptes Rendus de l'Academie des Sciences, Serie IIb: Mecanique, Physique, Chimie, Astronomie ; _journal_page_first 1013 _journal_page_last 1018 _journal_volume 319 _journal_year 1994 _chemical_formula_sum 'C2 H8 N O3 V' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.85(2) _cell_angle_beta 91.39(2) _cell_angle_gamma 90.02(2) _cell_formula_units_Z 8 _cell_length_a 10.816(2) _cell_length_b 14.329(4) _cell_length_c 7.473(1) _cell_volume 1137.131 _diffrn_ambient_temperature ? _exptl_crystal_colour 'light green' _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_gt 0.032 _cod_original_formula_sum 'C2 H8 N1 O3 V1' _cod_database_code 2000069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H1 H 0.45384 0.13656 0.84223 H2 H 0.47435 0.09396 0.68696 H3 H 0.45280 0.05480 0.81154 H4 H 0.06081 0.39440 0.71722 H5 H 0.04548 0.47295 0.69953 H6 H 0.05962 0.40594 0.56626 H7 H 0.97578 0.12590 0.87805 H8 H 0.97542 0.06431 0.74493 H9 H 0.96282 0.14601 0.72718 H10 H 0.53470 0.34193 0.60830 H11 H 0.56912 0.42021 0.73831 H12 H 0.52838 0.33995 0.79998 H13 H 0.24528 0.09882 0.83916 H14 H 0.27408 0.03345 0.66912 H15 H 0.19126 0.17253 0.53953 H16 H 0.33513 0.15285 0.50724 H17 H 0.30895 0.23375 0.68410 H18 H 0.25514 0.38284 0.61894 H19 H 0.24428 0.44052 0.80888 H20 H 0.35753 0.53015 0.58118 H21 H 0.22701 0.50723 0.44281 H22 H 0.19919 0.58095 0.62539 H23 H 0.77355 0.07577 0.66164 H24 H 0.78336 0.14741 0.88310 H25 H 0.84515 -0.05267 0.80280 H26 H 0.73024 -0.01736 0.89331 H27 H 0.83646 0.00273 1.01188 H28 H 0.73994 0.35020 0.62532 H29 H 0.67847 0.27041 0.72593 H30 H 0.84348 0.35135 0.95832 H31 H 0.75936 0.44508 0.92326 H32 H 0.69464 0.38186 1.01295 V1 V 0.9118(32) 0.1749(20) 0.3369(78) V2 V 0.5981(34) 0.1686(22) 0.30838(58) V3 V 0.4122(35) 0.3246(18) 0.1837(99) V4 V 1.0978(33) 0.3058(23) 0.1422(87) O1 O 0.9496(83) 0.2393(34) 0.5367(89) O2 O 0.9282(67) 0.0631(23) 0.353(16) O3 O 0.7557(35) 0.1977(46) 0.275(17) O4 O 1.0123(48) 0.1998(28) 0.16(1) O5 O 0.5885(71) 0.1194(56) 0.4894(20) O6 O 0.5444(94) 0.0929(26) 0.133(16) O7 O 0.5067(46) 0.2773(30) 0.348(11) O8 O 0.432(10) 0.4391(20) 0.221(28) O9 O 0.455(11) 0.2808(39) -0.026(11) O10 O 1.2545(37) 0.2956(64) 0.213(22) O11 O 1.0355(92) 0.4000(28) 0.269(20) O12 O 1.0883(97) 0.3137(55) -0.072(11) N1 N 0.4341(66) 0.0915(28) 0.771(11) N2 N 0.0821(84) 0.4236(26) 0.661(14) N3 N 0.9507(75) 0.1104(29) 0.7841(88) N4 N 0.5665(73) 0.3653(21) 0.717(12) C1 C 0.3023(63) 0.0969(56) 0.721(31) C2 C 0.2760(75) 0.1674(95) 0.6030(27) C3 C 0.2180(88) 0.4376(44) 0.669(20) C4 C 0.254(10) 0.5221(58) 0.589(25) C5 C 0.8173(68) 0.0884(47) 0.796(16) C6 C 0.7987(77) 0.0017(44) 0.877(21) C7 C 0.6947(78) 0.3302(36) 0.735(18) C8 C 0.7564(95) 0.3775(88) 0.907(26) O10* O 0.2545(37) 0.2956(64) 0.213(22) V3* V 1.4122(35) 0.3246(18) 0.1837(99) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 V 1.33