#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007186.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_2007186 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 559 _journal_page_last 561 _publ_section_title ; L-Histidinol Phosphate Tetrahydrate: Redetermination at 110 and 240 K ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Lis, Tadeusz' 'Mazurek, Jaros\/law' 'Okabe, Nobuo' _chemical_formula_moiety 'C6 H12 N3 O4 P, 4(H2 O)' _chemical_formula_sum 'C6 H20 N3 O8 P' _chemical_formula_weight 293.22 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.337(8) _cell_length_b 7.597(4) _cell_length_c 9.321(6) _cell_angle_alpha 90. _cell_angle_beta 104.46(7) _cell_angle_gamma 90. _cell_volume 640.2(8) _cell_formula_units_Z 2 _cell_measurement_temperature 110.0(10) _exptl_crystal_density_diffrn 1.521 _diffrn_ambient_temperature 110.0(10) _refine_ls_R_factor_obs .027 _refine_ls_wR_factor_obs .065 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 P .58258(4) .5 .22179(4) .00848(10) Uani d . 1 . P O1 .54673(14) .7042(2) .24145(15) .0132(3) Uani d . 1 . O O2 .43447(13) .4135(2) .20554(15) .0142(3) Uani d . 1 . O O3 .69884(14) .4407(3) .35700(14) .0158(3) Uani d . 1 . O O4 .64101(13) .4857(3) .08399(12) .0133(3) Uani d . 1 . O O5 .7384(2) .4122(4) .6549(2) .0296(4) Uani d . 1 . O O6 .2417(2) .6808(3) -.0136(2) .0245(4) Uani d . 1 . O O7 .0245(2) .4571(3) .8486(2) .0189(3) Uani d . 1 . O O8 .8535(2) .6703(3) -.0098(2) .0189(3) Uani d . 1 . O N1 .4680(2) 1.0553(3) .2107(2) .0116(3) Uani d . 1 . N N2 .8097(2) .9245(3) .6912(2) .0133(3) Uani d . 1 . N N3 1.0233(2) .9394(3) .6428(2) .0152(3) Uani d . 1 . N C1 .6562(2) .8295(3) .2260(2) .0123(4) Uani d . 1 . C C2 .6209(2) 1.0033(3) .2887(2) .0107(3) Uani d . 1 . C C3 .6310(2) 1.0013(4) .4540(2) .0131(3) Uani d . 1 . C C4 .7840(2) .9719(3) .5447(2) .0131(4) Uani d . 1 . C C5 .9546(2) .9067(3) .7474(2) .0158(4) Uani d . 1 . C C6 .9187(2) .9805(3) .5142(2) .0151(4) Uani d . 1 . C H11 .748(3) .780(4) .277(3) .015(7) Uiso d . 1 . H H12 .659(3) .840(4) .123(3) .007(6) Uiso d . 1 . H H2 .680(3) 1.090(4) .268(3) .008(6) Uiso d . 1 . H H31 .570(4) .903(5) .477(4) .033(9) Uiso d . 1 . H H32 .592(4) 1.117(5) .489(3) .027(8) Uiso d . 1 . H H5 .995(3) .865(4) .844(3) .023(7) Uiso d . 1 . H H6 .943(3) 1.014(5) .423(3) .026(7) Uiso d . 1 . H H01 .405(3) 1.011(5) .251(3) .019(7) Uiso d . 1 . H H02 .456(3) 1.029(4) .118(3) .016(6) Uiso d . 1 . H H03 .457(3) 1.166(5) .215(3) .016(7) Uiso d . 1 . H H51 .734(4) .445(5) .574(4) .038(10) Uiso d . 1 . H H52 .828(4) .432(5) .704(3) .029(8) Uiso d . 1 . H H61 .292(4) .757(6) -.036(4) .035(9) Uiso d . 1 . H H62 .288(4) .615(6) .050(5) .053(11) Uiso d . 1 . H H71 .050(4) .357(5) .894(3) .026(8) Uiso d . 1 . H H72 .103(4) .532(5) .884(4) .034(9) Uiso d . 1 . H H81 .891(3) .590(5) -.046(3) .023(7) Uiso d . 1 . H H82 .802(4) .612(5) .018(4) .034(9) Uiso d . 1 . H H20 .745(3) .906(4) .738(3) .015(6) Uiso d . 1 . H H30 1.121(3) .940(5) .653(3) .029(8) 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 P .0069(2) .0087(2) .0103(2) -.0001(2) .00320(12) -.0008(2) O1 .0111(6) .0092(6) .0212(6) -.0009(5) .0078(5) -.0020(5) O2 .0089(6) .0129(6) .0217(6) -.0019(5) .0056(5) -.0033(5) O3 .0113(6) .0229(7) .0132(5) .0024(5) .0033(4) .0049(5) O4 .0138(6) .0163(6) .0115(5) .0006(6) .0062(4) -.0011(6) O5 .0146(7) .0600(13) .0148(6) .0020(8) .0047(5) -.0048(8) O6 .0192(7) .0264(9) .0242(7) -.0086(7) -.0015(6) .0083(7) O7 .0138(6) .0212(9) .0213(6) .0018(6) .0037(5) .0004(6) O8 .0178(7) .0164(7) .0262(7) -.0012(6) .0125(6) -.0019(6) N1 .0104(7) .0115(7) .0128(6) .0003(6) .0028(5) .0000(5) N2 .0106(7) .0171(8) .0133(6) -.0015(6) .0050(5) -.0004(7) N3 .0086(6) .0229(8) .0142(6) -.0012(6) .0028(5) -.0002(6) C1 .0104(8) .0109(8) .0171(7) -.0013(6) .0061(6) -.0013(7) C2 .0095(6) .0106(7) .0123(6) -.0006(7) .0034(5) -.0004(7) C3 .0090(6) .0189(8) .0117(6) .0014(8) .0034(5) -.0017(8) C4 .0108(7) .0167(10) .0121(7) .0000(7) .0035(6) -.0009(6) C5 .0126(8) .0207(9) .0136(7) -.0026(7) .0023(6) -.0009(7) C6 .0106(6) .0226(10) .0129(6) -.0002(8) .0046(6) .0000(7) 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 P O1 . 1.607(2) yes P O2 . 1.504(2) yes P O3 . 1.512(2) yes P O4 . 1.520(2) yes O1 C1 . 1.430(2) yes N1 C2 . 1.485(2) yes N2 C5 . 1.330(3) yes N2 C4 . 1.375(2) yes N3 C5 . 1.318(2) yes N3 C6 . 1.380(2) yes C1 C2 . 1.513(3) yes C2 C3 . 1.520(2) yes C3 C4 . 1.484(3) yes C4 C6 . 1.358(2) yes O5 H51 . .79(4) n O5 H52 . .86(4) n O6 H61 . .80(4) n O6 H62 . .81(5) n O7 H71 . .87(4) n O7 H72 . .92(4) n O8 H81 . .82(4) n O8 H82 . .74(4) n N1 H01 . .84(3) n N1 H02 . .87(3) n N1 H03 . .85(4) n N2 H20 . .84(3) n N3 H30 . .89(3) n C1 H11 . .95(3) n C1 H12 . .97(3) n C2 H2 . .91(3) n C3 H31 . 1.00(4) n C3 H32 . 1.03(4) n C5 H5 . .94(4) n C6 H6 . .97(3) n _cod_database_code 2007186