#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009104.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_2009104 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1932 _journal_page_last 1934 _publ_section_title ; Tetrakis(cyclopropylammonium) cyclotetraphosphate tetrahydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Soumhi, El Hassane' 'Saadoune, Ismael' 'Driss, Ahmed' 'Jouini, Tahar' _chemical_formula_moiety '4C3 H8 N1 1+, P4 O12 4-, 4H2 O' _chemical_formula_sum 'C12 H40 N4 O16 P4' _chemical_formula_weight 620.36 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 8.045(2) _cell_length_b 18.037(2) _cell_length_c 10.0560(10) _cell_angle_alpha 90.00 _cell_angle_beta 99.270(10) _cell_angle_gamma 90.00 _cell_volume 1440.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.431 _diffrn_ambient_temperature 293(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 .03168(5) .52363(2) .21657(4) .0257(2) Uani d . 1 . . P P2 .10683(5) .59553(2) -.02947(4) .0239(2) Uani d . 1 . . P O11 -.1287(2) .53115(7) .2696(2) .0383(3) Uani d . 1 . . O O21 .1929(2) .52431(7) .3114(2) .0401(3) Uani d . 1 . . O O12 .0872(2) .67415(7) -.0704(2) .0353(3) Uani d . 1 . . O O22 .2722(2) .55800(7) -.0178(2) .0380(3) Uani d . 1 . . O OL12 .0315(2) .58899(6) .1083(2) .0319(3) Uani d . 1 . . O OL21 .0343(2) .45014(6) .1281(2) .0280(3) Uani d . 1 . . O OW1 .2313(2) .80435(8) -.1278(2) .0495(4) Uani d . 1 . . O OW2 .3958(2) .4002(2) .3404(3) .0787(7) Uani d . 1 . . O N1 .2662(2) .57090(10) .5790(2) .0366(3) Uani d . 1 . . N N2 .6063(2) .59940(10) .0669(2) .0425(4) Uani d . 1 . . N C1 .1874(3) .6402(2) .6105(2) .0478(5) Uani d . 1 . . C C2 .1556(5) .6979(2) .5060(4) .0777(9) Uani d . 1 . . C C3 .0134(4) .6554(2) .5465(4) .0796(9) Uani d . 1 . . C C4 .6191(3) .6520(2) .1794(2) .0496(5) Uani d . 1 . . C C5 .4834(4) .7061(2) .1811(3) .0646(7) Uani d . 1 . . C C6 .5063(4) .6438(2) .2784(3) .0716(8) Uani d . 1 . . C H1W1 .200(3) .760(2) -.111(3) .061(8) Uiso d . 1 . . H H2W1 .335(5) .800(2) -.116(3) .09(2) Uiso d . 1 . . H H1W2 .338(6) .443(3) .310(5) .14(2) Uiso d . 1 . . H H2W2 .366(4) .369(2) .279(4) .10(2) Uiso d . 1 . . H H1N1 .240(3) .557(2) .492(2) .041(6) Uiso d . 1 . . H H2N1 .227(3) .532(2) .628(3) .058(7) Uiso d . 1 . . H H3N1 .373(4) .575(2) .603(3) .065(8) Uiso d . 1 . . H H1N2 .643(3) .620(2) -.004(3) .060(8) Uiso d . 1 . . H H2N2 .670(3) .560(2) .092(3) .058(7) Uiso d . 1 . . H H3N2 .504(4) .586(2) .040(3) .057(7) Uiso d . 1 . . H HC1 .225(3) .657(2) .705(2) .053(6) Uiso d . 1 . . H H1C2 .198(4) .684(2) .424(3) .068(8) Uiso d . 1 . . H H2C2 .172(5) .753(3) .531(4) .14(2) Uiso d . 1 . . H H1C3 -.038(4) .622(2) .482(4) .09(2) Uiso d . 1 . . H H2C3 -.056(5) .676(2) .606(4) .12(2) Uiso d . 1 . . H HC4 .733(4) .668(2) .213(3) .083(9) Uiso d . 1 . . H H1C5 .520(4) .757(2) .213(3) .10(2) Uiso d . 1 . . H H2C5 .387(4) .703(2) .104(3) .085(9) Uiso d . 1 . . H H1C6 .439(4) .600(2) .267(3) .065(8) Uiso d . 1 . . H H2C6 .559(4) .651(2) .365(3) .080(9) Uiso d . 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 .0279(2) .0249(2) .0237(2) -.0002(2) .0029(2) -.0006(2) P2 .0209(2) .0216(2) .0290(2) -.0024(2) .0038(2) .0002(2) O11 .0407(7) .0374(7) .0407(7) .0031(5) .0182(6) .0021(5) O21 .0396(7) .0428(7) .0331(6) -.0008(6) -.0081(5) -.0062(5) O12 .0411(7) .0227(6) .0428(7) -.0066(5) .0091(5) .0031(5) O22 .0204(6) .0416(7) .0508(8) .0011(5) .0024(5) -.0059(6) OL12 .0420(7) .0244(6) .0309(6) .0026(5) .0107(5) .0008(5) OL21 .0229(5) .0250(6) .0345(6) .0003(4) -.0003(4) -.0034(5) OW1 .0406(8) .0336(8) .073(2) -.0085(6) .0052(7) .0122(7) OW2 .0460(10) .073(2) .106(2) .0144(9) -.0210(10) -.033(2) N1 .0365(9) .0441(9) .0289(8) -.0038(7) .0043(6) .0008(7) N2 .0245(8) .0380(9) .064(2) .0013(7) .0035(8) .0042(8) C1 .055(2) .049(2) .039(2) .0010(10) .0065(9) -.0061(9) C2 .102(3) .053(2) .076(2) .013(2) .008(2) .011(2) C3 .053(2) .081(2) .103(2) .020(2) .007(2) -.022(2) C4 .0350(10) .044(2) .064(2) -.0089(9) -.0068(9) .0030(10) C5 .059(2) .054(2) .075(2) .006(2) -.006(2) -.017(2) C6 .075(2) .081(2) .059(2) -.024(2) .010(2) -.010(2) 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 O11 . 1.479(2) y P1 O21 . 1.481(2) y P1 OL21 . 1.599(2) y P1 OL12 . 1.604(2) y P2 O12 . 1.478(2) y P2 O22 . 1.480(2) y P2 OL12 . 1.604(2) y P2 OL21 3_565 1.609(2) y OL21 P2 3_565 1.6085(11) ? OW1 H1W1 . .86(3) ? OW1 H2W1 . .83(4) ? OW2 H1W2 . .92(5) ? OW2 H2W2 . .85(4) ? N1 C1 . 1.459(3) ? N1 H1N1 . .90(2) ? N1 H2N1 . .94(3) ? N1 H3N1 . .86(3) ? N2 C4 . 1.468(3) ? N2 H1N2 . .90(3) ? N2 H2N2 . .89(3) ? N2 H3N2 . .86(3) ? C1 C3 . 1.469(4) ? C1 C2 . 1.472(4) ? C1 HC1 . .99(2) ? C2 C3 . 1.487(5) ? C2 H1C2 . .97(3) ? C2 H2C2 . 1.03(5) ? C3 H1C3 . .93(4) ? C3 H2C3 . .96(4) ? C4 C6 . 1.459(4) ? C4 C5 . 1.466(4) ? C4 HC4 . .97(3) ? C5 C6 . 1.482(4) ? C5 H1C5 . .99(4) ? C5 H2C5 . 1.01(3) ? C6 H1C6 . .96(3) ? C6 H2C6 . .91(3) ? _cod_database_code 2009104