#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009050.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_2009050 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1615 _journal_page_last 1617 _publ_section_title ; A one-dimensionally extended chain aluminophosphate ; loop_ _publ_author_name 'Sugiyama, Kazumasa' 'Hiraga, Kenji' 'Yu, Jihong' 'Zheng, Shan' 'Qiu, Shilun' 'Xu, Ruren' 'Terasaki, Osamu' _chemical_formula_moiety '(C2 H10 N2 2+)(C3 H12 N2 2+)2 [Al2 P4 O16 6-]' _chemical_formula_sum 'C4 H17 Al N3 O8 P2' _chemical_formula_iupac '(C2 H10 N2)(C3 H12 N2 )2 [Al2 P4 O16 ]' _chemical_formula_weight 324.13 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9499(12) _cell_length_b 9.2513(9) _cell_length_c 8.6473(11) _cell_angle_alpha 115.764(8) _cell_angle_beta 99.704(11) _cell_angle_gamma 98.247(11) _cell_volume 616.40(10) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.746 _diffrn_ambient_temperature 298(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P1 .41784(6) .26023(7) .75432(8) .01498(13) Uani d . 1 . . P P2 .97718(7) .33548(8) .10561(8) .01596(13) Uani d . 1 . . P Al1 .74612(7) .50134(8) .97468(9) .01360(14) Uani d . 1 . . Al O1 .85136(19) .5672(2) .8550(2) .0215(4) Uani d . 1 . . O O2 .6632(2) .6575(2) .0964(2) .0241(4) Uani d . 1 . . O O3 .87147(19) .4569(2) .1150(2) .0218(4) Uani d . 1 . . O O4 .40346(19) .6710(2) .1686(2) .0263(4) Uani d . 1 . . O O5 .6370(2) .7031(2) .3966(3) .0285(4) Uani d . 1 . . O O6 .6185(2) .9231(2) .3022(3) .0260(4) Uani d . 1 . . O O7 .0713(2) .8149(2) .0746(3) .0324(5) Uani d . 1 . . O O8 .9709(2) .3007(2) .2610(2) .0241(4) Uani d . 1 . . O N11 .7660(2) .4691(3) .4428(3) .0257(5) Uani d . 1 . . N H111 .8274 .4213 .3752 .053(3) Uiso calc R 1 . . H H112 .8199 .5217 .5565 .053(3) Uiso calc R 1 . . H H113 .7322 .5412 .4121 .053(3) Uiso calc R 1 . . H C12 .6301(3) .3405(4) .4173(4) .0297(6) Uani d . 1 . . C H121 .5613 .3925 .4880 .053(3) Uiso calc R 1 . . H H122 .6662 .2651 .4567 .053(3) Uiso calc R 1 . . H C13 .5419(4) .2456(4) .2231(4) .0385(7) Uani d . 1 . . C H131 .5995 .1676 .1604 .053(3) Uiso calc R 1 . . H H132 .5402 .3230 .1755 .053(3) Uiso calc R 1 . . H C14 .3747(4) .1509(4) .1828(4) .0383(7) Uani d . 1 . . C H141 .3106 .2292 .2223 .053(3) Uiso calc R 1 . . H H142 .3345 .0827 .0552 .053(3) Uiso calc R 1 . . H N15 .3612(3) .0441(2) .2696(2) .0303(5) Uani d . 1 . . N H151 .4421 -.0020 .2659 .053(3) Uiso calc R 1 . . H H152 .2728 -.0347 .2127 .053(3) Uiso calc R 1 . . H H153 .3607 .1051 .3823 .053(3) Uiso calc R 1 . . H N21 .0798(2) .9778(2) .7025(2) .0220(4) Uani d R 1 . . N H211 .1722 1.0475 .7340 .053(3) Uiso calc R 1 . . H H212 .0936 .8894 .7145 .053(3) Uiso calc R 1 . . H H213 .0206 1.0280 .7719 .053(3) Uiso calc R 1 . . H C22 .0019(3) .9254(3) .5152(4) .0255(5) Uani d . 1 . . C H221 -.1041 .8614 .4855 .053(3) Uiso calc R 1 . . H H222 .0575 .8555 .4380 .053(3) Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 .0104(2) .0151(3) .0171(3) .0030(2) .0037(2) .0055(2) P2 .0134(2) .0193(3) .0179(3) .0048(2) .0055(2) .0103(2) Al1 .0099(3) .0156(3) .0158(3) .0037(2) .0043(2) .0073(3) O1 .0143(7) .0313(10) .0217(9) .0032(7) .0052(6) .0154(8) O2 .0233(8) .0255(9) .0252(9) .0118(7) .0120(7) .0095(8) O3 .0188(8) .0286(9) .0233(9) .0124(7) .0056(7) .0148(8) O4 .0115(7) .0219(9) .0322(10) -.0002(7) .0014(7) .0040(8) O5 .0292(9) .0373(11) .0267(10) .0139(8) .0096(8) .0192(9) O6 .0171(8) .0154(8) .0391(11) .0027(6) .0071(7) .0076(8) O7 .0259(9) .0283(10) .0269(10) .0051(8) .0044(8) .0002(8) O8 .0257(9) .0292(10) .0309(10) .0101(7) .0129(8) .0228(8) N11 .0219(10) .0310(12) .0239(11) .0077(9) .0071(9) .0120(9) C12 .0303(13) .0329(15) .0304(14) .0080(11) .0136(11) .0167(12) C13 .0382(16) .0380(17) .0350(16) -.0006(13) .0050(13) .0177(14) C14 .0359(16) .0387(17) .0380(17) .0090(13) .0004(13) .0191(14) N15 .0243(11) .0283(12) .0323(12) .0090(9) .0044(9) .0092(10) N21 .0202(10) .0228(10) .0264(11) .0038(8) .0056(8) .0152(9) C22 .0259(12) .0225(12) .0266(13) .0028(10) .0006(10) .0133(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 O5 2_666 1.509(2) yes P1 O6 2_666 1.513(2) yes P1 O4 2_666 1.545(2) yes P1 O2 2_666 1.546(2) yes P2 O7 2_665 1.506(2) yes P2 O8 . 1.519(2) yes P2 O3 . 1.554(2) yes P2 O1 2_766 1.563(2) yes Al1 O4 2_666 1.726(2) yes Al1 O2 1_556 1.731(2) yes Al1 O3 1_556 1.734(2) yes Al1 O1 . 1.745(2) yes O1 P2 2_766 1.563(2) ? O2 P1 2_666 1.546(2) ? O2 Al1 1_554 1.731(2) ? O3 Al1 1_554 1.733(2) ? O4 P1 2_666 1.545(2) ? O4 Al1 2_666 1.726(2) ? O5 P1 2_666 1.509(2) ? O6 P1 2_666 1.513(2) ? O7 P2 2_665 1.506(2) ? N11 C12 . 1.486(3) yes N11 H111 . .8900 ? N11 H112 . .8900 ? N11 H113 . .8900 ? C12 C13 . 1.512(4) yes C12 H121 . .9700 ? C12 H122 . .9700 ? C13 C14 . 1.520(4) yes C13 H131 . .9700 ? C13 H132 . .9700 ? C14 N15 . 1.481(3) yes C14 H141 . .9700 ? C14 H142 . .9700 ? N15 H151 . .8900 ? N15 H152 . .8900 ? N15 H153 . .8900 ? N21 C22 . 1.478(3) yes N21 H211 . .8900 ? N21 H212 . .8900 ? N21 H213 . .8900 ? C22 C22 2_576 1.516(5) yes C22 H221 . .9700 ? C22 H222 . .9700 ? _cod_database_code 2009050