#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007187.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_2007187 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 559 _journal_page_last 561 _publ_section_title ; L-Histidinol Phosphate Tetrahydrate: Redetermination at 110 and 240 K ; loop_ _publ_author_name 'Lis, Tadeusz' 'Mazurek, Jaros\/law' 'Okabe, Nobuo' _chemical_formula_moiety 'C6 H12 N3 O4P, 4H2 O' _chemical_formula_sum 'C6 H20 N3 O8 P' _chemical_formula_weight 293.22 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.359(7) _cell_length_b 7.621(3) _cell_length_c 9.367(6) _cell_angle_alpha 90. _cell_angle_beta 104.31(6) _cell_angle_gamma 90. _cell_volume 647.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 240.0(10) _exptl_crystal_density_diffrn 1.504 _diffrn_ambient_temperature 240.0(10) _refine_ls_R_factor_obs .0311 _refine_ls_wR_factor_obs .0778 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 .58517(4) .5 .22364(4) .01588(10) Uani d . 1 . P O1 .5472(2) .7031(2) .2418(2) .0237(3) Uani d . 1 . O O2 .4390(2) .4117(2) .2109(2) .0257(3) Uani d . 1 . O O3 .7031(2) .4444(3) .35646(15) .0283(4) Uani d . 1 . O O4 .6413(2) .4852(3) .08566(13) .0254(3) Uani d . 1 . O O5 .7403(3) .4229(5) .6536(3) .0611(8) Uani d . 1 . O O6 .2421(3) .6825(4) -.0108(3) .0496(6) Uani d . 1 . O O7 .0260(2) .4602(3) .8499(2) .0365(4) Uani d . 1 . O O8 .8529(3) .6708(3) -.0082(3) .0376(4) Uani d . 1 . O N1 .4672(2) 1.0550(3) .2086(2) .0207(3) Uani d . 1 . N N2 .8052(2) .9286(3) .6874(2) .0250(4) Uani d . 1 . N N3 1.0187(2) .9448(3) .6407(2) .0282(4) Uani d . 1 . N C1 .6545(3) .8289(3) .2251(3) .0222(4) Uani d . 1 . C C2 .6191(2) 1.0025(3) .2870(2) .0186(3) Uani d . 1 . C C3 .6291(2) 1.0020(4) .4510(2) .0238(4) Uani d . 1 . C C4 .7808(2) .9742(3) .5423(2) .0227(4) Uani d . 1 . C C5 .9496(3) .9114(4) .7438(3) .0298(5) Uani d . 1 . C C6 .9154(3) .9845(4) .5132(2) .0290(4) Uani d . 1 . C H11 .743(3) .783(3) .275(3) .019(6) Uiso d . 1 . H H12 .659(3) .838(3) .129(3) .018(6) Uiso d . 1 . H H2 .682(3) 1.093(4) .265(3) .026(7) Uiso d . 1 . H H31 .571(4) .910(5) .470(4) .046(9) Uiso d . 1 . H H32 .587(4) 1.121(5) .479(4) .057(10) Uiso d . 1 . H H5 .985(4) .876(5) .844(4) .055(10) Uiso d . 1 . H H6 .944(3) 1.006(5) .427(3) .037(7) Uiso d . 1 . H H01 .404(3) 1.015(4) .244(2) .017(6) Uiso d . 1 . H H02 .456(3) 1.031(4) .113(3) .038(8) Uiso d . 1 . H H03 .457(3) 1.168(4) .211(3) .021(6) Uiso d . 1 . H H51 .736(4) .433(5) .569(5) .062(11) Uiso d . 1 . H H52 .824(5) .449(6) .700(5) .072(13) Uiso d . 1 . H H61 .295(5) .745(6) -.038(5) .067(12) Uiso d . 1 . H H62 .289(5) .610(6) .042(5) .073(13) Uiso d . 1 . H H71 .053(3) .363(4) .895(3) .028(7) Uiso d . 1 . H H72 .111(5) .513(7) .888(4) .078(13) Uiso d . 1 . H H81 .887(4) .593(5) -.043(4) .039(8) Uiso d . 1 . H H82 .815(4) .597(5) .024(4) .056(11) Uiso d . 1 . H H20 .741(3) .913(4) .739(3) .026(6) Uiso d . 1 . H H30 1.108(3) .941(4) .652(3) .027(7) 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 .0129(2) .0166(2) .0188(2) .0004(2) .00527(12) -.0013(2) O1 .0201(7) .0165(6) .0377(8) -.0004(5) .0133(5) -.0035(5) O2 .0177(7) .0210(7) .0408(8) -.0032(6) .0117(6) -.0061(6) O3 .0205(7) .0410(8) .0228(6) .0051(6) .0045(5) .0074(6) O4 .0270(7) .0292(7) .0200(6) .0020(7) .0106(5) -.0022(6) O5 .0262(10) .130(3) .0278(9) .0056(12) .0087(8) -.0136(11) O6 .0422(12) .0529(12) .0463(11) -.0181(10) -.0035(9) .0162(9) O7 .0282(9) .0398(11) .0404(9) .0040(7) .0066(7) .0004(7) O8 .0348(10) .0345(9) .0506(10) -.0027(8) .0239(9) -.0046(8) N1 .0213(8) .0193(7) .0213(7) -.0001(6) .0049(6) -.0001(6) N2 .0201(8) .0344(8) .0220(8) -.0044(7) .0082(6) -.0016(7) N3 .0149(8) .0430(10) .0266(8) -.0018(7) .0048(6) -.0003(7) C1 .0213(10) .0184(9) .0290(10) -.0013(7) .0102(8) -.0026(7) C2 .0172(8) .0180(7) .0214(7) -.0018(8) .0060(6) .0001(8) C3 .0173(8) .0333(8) .0211(7) .0024(10) .0054(6) -.0035(10) C4 .0199(9) .0274(11) .0209(8) -.0010(7) .0051(6) -.0025(7) C5 .0249(10) .0404(11) .0230(9) -.0041(9) .0039(8) .0000(8) C6 .0201(8) .0446(12) .0229(8) -.0008(10) .0066(6) .0007(9) 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) ? P O2 . 1.503(2) ? P O3 . 1.506(2) ? P O4 . 1.515(2) ? O1 C1 . 1.424(2) ? N1 C2 . 1.484(2) ? N2 C5 . 1.330(3) ? N2 C4 . 1.366(3) ? N3 C5 . 1.313(3) ? N3 C6 . 1.371(3) ? C1 C2 . 1.514(3) ? C2 C3 . 1.516(2) ? C3 C4 . 1.481(3) ? C4 C6 . 1.355(3) ? O5 H51 . .79(4) ? O5 H52 . .82(5) ? O6 H61 . .77(5) ? O6 H62 . .80(5) ? O7 H71 . .86(4) ? O7 H72 . .88(5) ? O8 H81 . .78(4) ? O8 H82 . .76(5) ? N1 H01 . .80(3) ? N1 H02 . .90(3) ? N1 H03 . .87(3) ? N2 H20 . .87(3) ? N3 H30 . .82(3) ? C1 H11 . .91(3) ? C1 H12 . .92(3) ? C2 H2 . .96(3) ? C3 H31 . .93(4) ? C3 H32 . 1.05(5) ? C5 H5 . .96(4) ? C6 H6 . .93(3) ?