#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006659.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_2006659 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1568 _journal_page_last 1570 _publ_section_title ; A New Gallium Phosphate Templated by Tris(2-aminoethyl)amine: [Ga(HPO~4~)(PO~4~)(OH)].[(C~2~H~7~N)~3~N].H~2~O ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Serpaggi, Fabien' 'Loiseau, Thierry' "F\'erey, G\'erard" _chemical_formula_sum 'C6 H25 Ga N4 O10 P2' _[local]_cod_chemical_formula_sum_orig 'C6 H25 Ga1 N4 O10 P2' _chemical_formula_iupac '[Ga (H P O4) (P O4) O H], C6 H21 N4, H2 O' _chemical_formula_weight 444.72 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4881(10) _cell_length_b 10.3231(11) _cell_length_c 16.3226(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.423(6) _cell_angle_gamma 90.00 _cell_volume 1598.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.847 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .042 _refine_ls_wR_factor_obs .120 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ga1 .66631(5) .11477(4) .56708(3) .0303(2) Uani d . 1 . Ga P1 .63790(10) .11211(10) .12335(7) .0227(3) Uani d . 1 . P P2 .40784(12) -.04470(11) .61348(7) .0293(3) Uani d . 1 . P O1 .4793(3) .0990(3) .1334(2) .0329(7) Uani d . 1 . O O2 .4849(3) -.1722(3) .6176(2) .0307(7) Uani d . 1 . O O3 .2973(3) -.0264(3) .6788(2) .0400(8) Uani d . 1 . O O4 .6686(3) .2110(3) .0535(2) .0297(7) Uani d . 1 . O O5 .7116(3) -.0131(3) .1090(2) .0386(8) Uani d . 1 . O O6 .6997(3) .1806(3) .2022(2) .0337(7) Uani d . 1 . O O7 .3364(4) -.0285(4) .5289(2) .0534(10) Uani d . 1 . O O8 .5117(5) .0708(4) .6237(2) .0708(14) Uani d . 1 . O O9 .8100(5) .0600(4) .6266(3) .090(2) Uani d . 1 . O Ow 1.0331(7) -.0755(8) .5989(6) .176(4) Uani d . 1 . O N1 .1396(3) .1242(3) .1387(2) .0239(8) Uani d . 1 . N N2 .3200(4) -.1145(3) .1679(3) .0377(10) Uani d . 1 . N HN2A .3685(12) -.1810(19) .1480(15) .057 Uiso calc R 1 . H HN2B .3125(4) -.123(3) .2220(3) .057 Uiso calc R 1 . H HN2C .3647(13) -.0409(14) .1564(17) .057 Uiso calc R 1 . H N3 .3260(4) .2023(3) -.0012(2) .0298(8) Uani d . 1 . N HN3A .3802(10) .2637(9) -.0227(17) .045 Uiso calc R 1 . H HN3B .3640(13) .175(3) .0458(4) .045 Uiso calc R 1 . H HN3C .3193(5) .1361(19) -.0359(15) .045 Uiso calc R 1 . H N4 .3404(3) .2620(3) .2485(2) .0287(8) Uani d . 1 . N HN4A .3977(6) .249(3) .2912(6) .043 Uiso calc R 1 . H HN4B .3441(7) .3449(9) .2337(18) .043 Uiso calc R 1 . H HN4C .3671(12) .212(2) .2069(13) .043 Uiso calc R 1 . H C1 .0970(4) .2247(4) .1973(3) .0310(10) Uani d . 1 . C HC1A .0014(4) .2078(4) .2150(3) .037 Uiso calc R 1 . H HC1B .0981(4) .3084(4) .1704(3) .037 Uiso calc R 1 . H C2 .0866(4) -.0046(4) .1634(3) .0310(10) Uani d . 1 . C HC2A' -.0093(4) -.0153(4) .1435(3) .037 Uiso calc R 1 . H HC2B' .0851(4) -.0099(4) .2227(3) .037 Uiso calc R 1 . H C3 .1942(4) .2286(4) .2717(3) .0298(9) Uani d . 1 . C HC3A' .1595(4) .2922(4) .3104(3) .036 Uiso calc R 1 . H HC3B' .1937(4) .1447(4) .2985(3) .036 Uiso calc R 1 . H C4 .1771(5) -.1122(4) .1302(3) .0357(11) Uani d . 1 . C HC4A' .1311(5) -.1945(4) .1401(3) .043 Uiso calc R 1 . H HC4B' .1860(5) -.1016(4) .0714(3) .043 Uiso calc R 1 . H C5 .1842(5) .2554(4) .0143(3) .0329(10) Uani d . 1 . C HC5A .1922(5) .3312(4) .0492(3) .039 Uiso calc R 1 . H HC5B .1415(5) .2820(4) -.0371(3) .039 Uiso calc R 1 . H C6 .0912(4) .1562(5) .0552(3) .0302(10) Uani d . 1 . C HC6A -.0043(4) .1894(5) .0575(3) .036 Uiso calc R 1 . H HC6B .0897(4) .0779(5) .0223(3) .036 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 Ga1 .0427(3) .0227(3) .0254(3) .0050(2) -.0099(2) .0008(2) P1 .0262(5) .0192(6) .0228(6) .0016(4) -.0026(4) -.0012(4) P2 .0481(6) .0181(6) .0218(6) .0018(4) .0065(5) -.0015(4) O1 .0278(14) .033(2) .038(2) -.0031(12) -.0011(13) .0029(14) O2 .034(2) .025(2) .033(2) .0032(12) -.0029(12) -.0016(14) O3 .052(2) .035(2) .032(2) .0142(15) .0077(14) .0037(15) O4 .042(2) .025(2) .022(2) -.0027(12) .0029(12) -.0028(12) O5 .044(2) .025(2) .047(2) .0108(14) -.0099(15) -.0080(15) O6 .048(2) .027(2) .026(2) -.0074(13) -.0082(13) -.0048(13) O7 .090(3) .043(2) .027(2) .034(2) -.004(2) -.005(2) O8 .115(3) .038(2) .060(3) -.037(2) .047(2) -.023(2) O9 .106(4) .046(3) .117(4) .028(2) -.092(3) -.007(3) Ow .080(4) .156(7) .292(12) -.035(4) .014(6) -.089(8) N1 .024(2) .024(2) .024(2) -.0018(13) -.0015(13) -.0016(14) N2 .044(2) .020(2) .049(3) .003(2) -.001(2) .003(2) N3 .038(2) .025(2) .026(2) -.0090(15) -.0043(15) .0026(15) N4 .036(2) .028(2) .021(2) -.0042(15) -.0041(14) .001(2) C1 .028(2) .035(2) .030(2) .005(2) .000(2) -.005(2) C2 .026(2) .034(2) .033(2) -.007(2) .002(2) .005(2) C3 .034(2) .030(2) .026(2) -.003(2) .002(2) -.005(2) C4 .043(2) .024(2) .039(3) -.010(2) .000(2) .001(2) C5 .046(3) .027(2) .026(2) -.001(2) -.006(2) .001(2) C6 .029(2) .033(2) .028(2) -.006(2) -.010(2) -.001(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 Ga1 O9 . 1.761(4) yes Ga1 O8 . 1.798(4) yes Ga1 O7 3_656 1.802(3) yes Ga1 O4 4_566 1.812(3) yes P1 O5 . 1.489(3) yes P1 O1 . 1.521(3) yes P1 O4 . 1.559(3) yes P1 O6 . 1.578(3) yes P2 O2 . 1.506(3) yes P2 O3 . 1.513(3) yes P2 O7 . 1.543(4) yes P2 O8 . 1.555(4) yes O4 Ga1 4_565 1.812(3) ? O7 Ga1 3_656 1.802(3) ? N1 C1 . 1.469(5) yes N1 C6 . 1.473(5) yes N1 C2 . 1.479(5) yes N2 C4 . 1.485(6) yes N3 C5 . 1.476(6) yes N4 C3 . 1.481(5) yes C1 C3 . 1.520(6) yes C2 C4 . 1.508(6) yes C5 C6 . 1.510(6) ? C6 C5 . 1.510(6) yes _cod_database_code 2006659