#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200889.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_2200889 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o160 _journal_page_last o161 _publ_section_title ; p-Carboxyphenylammonium dihydrogenmonophosphate hydrate ; loop_ _publ_author_name 'Benali-Cherif, Nourredine' 'Abouimrane, Ali' 'Sbai, Kacem' 'Merazig, Hocine' 'Cherouana, Aouatef' 'Bendjeddou, Lamia' _chemical_formula_moiety 'C7 H8 N O2 1+, H2 P O4 1-, H2 O' _chemical_formula_sum 'C7 H12 N O7 P' _chemical_formula_iupac 'C7 H8 N O2 1+, H2 P O4 1-, H2 O' _chemical_formula_weight 253.15 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.517(2) _cell_length_b 8.902(4) _cell_length_c 14.513(4) _cell_angle_alpha 106.49(4) _cell_angle_beta 90.17(5) _cell_angle_gamma 92.76(4) _cell_volume 1053.6(5) _cell_formula_units_Z 4.00 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.596 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_occupancy O1w 1.0978(2) .7401(2) .11000(10) .0332(7) Uani ? O2w .4062(2) .2456(2) .10630(10) .0320(7) Uani ? P1b .82631(7) .23331(7) .13409(4) .0275(2) Uani ? P1a .67246(7) .72132(7) .13677(4) .0270(2) Uani ? O1a .8105(2) .7791(2) .20460(10) .0317(7) Uani ? O1B .8950(2) .3495(2) .08550(10) .0327(7) Uani ? O2A .6136(2) .8385(2) .08910(10) .0327(7) Uani ? O2B .6908(2) .2895(2) .19870(10) .0336(7) Uani ? O3a .7172(2) .5756(2) .05300(10) .0378(8) Uani ? O3B .7738(2) .0831(2) .05110(10) .0383(8) Uani ? O4A .5324(2) .6653(2) .19010(10) .0384(8) Uani ? O4b .9609(2) .1855(2) .19210(10) .0390(8) Uani ? O5A .0942(2) .7385(2) .62170(10) .0453(9) Uani ? O5B .4348(2) 1.2418(2) .62080(10) .0400(8) Uani ? O6B .1993(2) 1.1160(2) .61190(10) .0379(8) Uani ? O6A .2891(2) .5790(2) .61870(10) .0395(8) Uani ? N1a .1904(2) .4749(2) .16760(10) .0298(8) Uani ? N1b .3345(2) .9755(2) .16380(10) .0285(8) Uani ? C1a .1852(3) .6433(3) .57750(10) .0307(9) Uani ? C1b .3247(3) 1.1625(3) .57410(10) .0313(9) Uani ? C2a .1866(3) .5934(3) .47060(10) .0288(9) Uani ? C2b .3248(3) 1.1106(2) .46700(10) .0281(9) Uani ? C3b .1903(3) 1.0467(3) .4140(2) .0340(10) Uani ? C3a .0716(3) .6441(3) .4203(2) .0370(10) Uani ? C4a .0714(3) .6032(3) .32070(10) .0370(10) Uani ? C4b .1934(3) 1.0028(3) .31420(10) .0320(10) Uani ? C5a .1887(3) .5147(2) .27270(10) .0268(9) Uani ? C5b .3318(3) 1.0216(2) .26870(10) .0267(8) Uani ? C6b .4673(3) 1.0842(3) .32080(10) .0330(10) Uani ? C6a .3029(3) .4606(3) .3207(2) .0330(10) Uani ? C7a .3007(3) .5004(3) .4203(2) .0340(10) Uani ? C7b .4636(3) 1.1290(3) .42000(10) .0320(10) Uani ? H1nb .431(3) .927(3) .143(2) .0399 Uiso ? H1b .196(3) 1.137(3) .677(2) .0573 Uiso ? H1na .191(3) .551(3) .152(2) .0404 Uiso ? H1a .303(3) .649(3) .684(2) .0559 Uiso ? H2na .277(3) .422(3) .140(2) .0404 Uiso ? H2nb .338(3) 1.062(3) .140(2) .0399 Uiso ? H3b .099(3) 1.033(3) .445(2) .0482 Uiso ? H03a .763(3) .514(3) .068(2) .0522 Uiso ? H03b .716(3) -.004(3) .072(2) .0535 Uiso ? H3nb .249(3) .902(3) .144(2) .0399 Uiso ? H3na .104(3) .424(3) .142(2) .0404 Uiso ? H3a .009(3) .706(3) .456(2) .0511 Uiso ? H04a .539(3) .693(3) .244(2) .0532 Uiso ? H04b .923(3) .200(3) .244(2) .0538 Uiso ? H4a -.020(3) .642(3) .282(2) .0502 Uiso ? H4b .103(3) .971(3) .276(2) .0465 Uiso ? H6b .580(3) 1.092(3) .292(2) .0453 Uiso ? H6a .377(3) .397(3) .283(2) .0448 Uiso ? H7a .370(3) .465(3) .453(2) .0450 Uiso ? H7b .557(3) 1.187(3) .458(2) .0452 Uiso ? H1w1 .999(3) .771(3) .140(2) .0459 Uiso ? H1w2 .410(3) .239(3) .046(2) .0441 Uiso ? H2w1 1.082(3) .730(3) .055(2) .0459 Uiso ? H2w2 .487(3) .278(3) .129(2) .0441 Uiso ? 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 O1w .0360(8) .0484(8) .0210(6) .0013(7) .0021(6) .0093(6) O2w .0335(7) .0461(8) .0212(6) .0039(7) -.0007(6) .0085(6) P1b .0323(3) .0362(2) .0177(2) -.0006(2) -.0004(2) .0090(2) P1a .0313(2) .0352(2) .0179(2) .0035(2) .0011(2) .0084(2) O1a .0290(7) .0560(9) .0195(6) .0024(7) .0003(6) .0105(6) O1b .0381(8) .0372(7) .0246(6) -.0001(6) .0016(6) .0118(5) O2a .0367(8) .0368(7) .0260(6) .0061(6) .0010(6) .0118(5) O2b .0309(7) .0575(9) .0213(6) .0027(7) -.0003(6) .0095(6) O3a .0556(9) .0400(8) .0242(7) .0169(7) -.0010(7) .0062(6) O3b .0560(10) .0402(8) .0247(7) -.0100(8) -.0014(7) .0076(6) O4a .0423(9) .0574(9) .0233(6) -.0119(8) .0000(6) .0128(6) O4b .0440(9) .0588(9) .0228(6) .0140(7) -.0003(6) .0137(6) O5a .0670(10) .0611(9) .0226(7) .0279(8) .0030(7) .0103(6) O5b .0520(10) .0600(10) .0207(6) -.0143(8) -.0020(7) .0088(6) O6b .0376(8) .0710(10) .0204(6) -.0008(8) .0036(6) .0095(7) O6a .0451(9) .0600(9) .0227(6) .0122(8) -.0027(7) .0086(6) N1a .0360(9) .0363(8) .0202(7) .0011(8) .0002(7) .0076(6) N1b .0360(9) .0392(9) .0165(6) .0024(8) .0020(7) .0061(6) C1a .0350(10) .0380(10) .0218(8) .0015(9) -.0024(8) .0100(7) C1b .0380(10) .0370(10) .0222(8) .0055(9) .0025(8) .0100(7) C2a .0320(10) .0369(9) .0200(7) .0001(8) -.0007(7) .0088(7) C2b .0380(10) .0324(9) .0181(7) .0040(8) .0021(8) .0065(7) C3b .0310(10) .0530(10) .0234(8) .0010(10) .0056(8) .0072(8) C3a .0460(10) .0510(10) .0223(8) .0210(10) .0058(9) .0096(8) C4a .0440(10) .0510(10) .0229(8) .0180(10) .0005(9) .0110(8) C4b .0320(10) .0490(10) .0217(9) .0020(10) -.0002(8) .0031(8) C5a .0310(10) .0335(9) .0183(7) -.0008(8) -.0014(7) .0067(7) C5b .0330(10) .0316(9) .0183(7) .0047(8) .0015(7) .0087(6) C6b .0350(10) .0450(10) .0222(8) -.0039(9) .0031(8) .0105(7) C6a .0340(10) .0440(10) .0247(9) .0098(9) -.0014(8) .0048(8) C7a .0350(10) .0460(10) .0248(9) .0085(9) -.0054(8) .0074(8) C7b .0340(10) .0430(10) .0234(8) -.0036(9) -.0006(8) .0084(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1w H1w1 . . .97(3) ? O1w H2w1 . . .78(3) ? O2w H1w2 . . .87(3) ? O2w H2w2 . . .77(2) ? P1b O1b . . 1.506(2) ? P1b O2b . . 1.502(2) ? P1b O3b . . 1.5690(10) ? P1b O4b . . 1.564(2) ? P1a O1a . . 1.5050(10) ? P1a O2a . . 1.509(2) ? P1a O3a . . 1.5680(10) ? P1a O4a . . 1.561(2) ? O3a H03a . . .77(3) ? O3b H03b . . 1.02(3) ? O4a H04a . . .75(3) ? O4b H04b . . .80(3) ? O5a C1a . . 1.220(3) ? O5b C1b . . 1.224(3) ? O6b C1b . . 1.305(3) ? O6b H1b . . .92(3) ? O6a C1a . . 1.307(3) ? O6a H1a . . .98(2) ? N1a C5a . . 1.465(3) ? N1a H1na . . .78(3) ? N1a H2na . . .92(2) ? N1a H3na . . .87(2) ? N1b C5b . . 1.460(2) ? N1b H1nb . . .96(3) ? N1b H2nb . . .93(3) ? N1b H3nb . . .94(2) ? C1a C2a . . 1.488(3) ? C1b C2b . . 1.491(3) ? C2a C3a . . 1.386(4) ? C2a C7a . . 1.379(3) ? C2b C3b . . 1.382(3) ? C2b C7b . . 1.393(3) ? C3b C4b . . 1.390(3) ? C3b H3b . . .92(3) ? C3a C4a . . 1.387(3) ? C3a H3a . . .86(2) ? C4a C5a . . 1.368(3) ? C4a H4a . . 1.08(3) ? C4b C5b . . 1.379(3) ? C4b H4b . . .93(3) ? C5a C6a . . 1.376(3) ? C5b C6b . . 1.381(3) ? C6b C7b . . 1.381(3) ? C6b H6b . . 1.06(3) ? C6a C7a . . 1.388(3) ? C6a H6a . . .93(2) ? C7a H7a . . .89(3) ? C7b H7b . . 1.00(2) ?