#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200088.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_2200088 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first i19 _journal_page_last i21 _publ_section_title ; Layered calcium hydrogenphosphite monohydrate at 173 K ; loop_ _publ_author_name 'Mahmoudkhani, Amir H.' 'Langer, Vratislav' _chemical_name_common 'Calcium hydrogenphosphite monohydrate' _chemical_formula_moiety 'Ca1 2+, 2H2 O3 P1 1-, H2 O1' _chemical_formula_sum 'Ca H6 O7 P2' _chemical_formula_iupac 'Ca (H2 P O3)2, H2 O' _chemical_formula_weight 220.07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7777(2) _cell_length_b 7.02820(10) _cell_length_c 8.0970(2) _cell_angle_alpha 67.9060(10) _cell_angle_beta 84.8120(10) _cell_angle_gamma 84.2360(10) _cell_volume 354.991(15) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.059 _diffrn_ambient_temperature 173(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 Ca .64084(4) .13039(4) .26545(3) .00791(8) Uani d . 1 . . Ca P1 .18703(5) .03862(5) .28239(5) .00830(9) Uani d . 1 . . P P2 .74489(5) .59192(5) .31997(5) .00905(9) Uani d . 1 . . P O7 .69560(18) .3184(2) -.04596(15) .0169(2) Uani d . 1 . . O O11 .33483(16) .11869(18) .11305(14) .0138(2) Uani d . 1 . . O O12 -.01027(15) .16313(17) .25713(15) .0130(2) Uani d . 1 . . O O13 .31007(15) .03994(17) .42806(14) .0129(2) Uani d . 1 . . O O21 .60355(15) .45708(16) .28996(15) .0129(2) Uani d . 1 . . O O22 .96621(16) .52289(18) .27500(18) .0176(2) Uani d . 1 . . O O23 .71334(16) .82143(16) .21515(14) .01235(19) Uani d . 1 . . O H1 .155(4) -.142(4) .308(3) .017(5) Uiso d . 1 . . H H2 .738(3) .565(3) .483(3) .016(5) Uiso d . 1 . . H H11 .308(5) .127(5) .009(4) .043(8) Uiso d . 1 . . H H22 .972(5) .393(6) .264(5) .053(9) Uiso d . 1 . . H H71 .602(5) .384(5) -.114(5) .044(8) Uiso d . 1 . . H H72 .805(5) .349(5) -.100(4) .035(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 Ca .00700(12) .00853(13) .00879(13) -.00062(8) -.00029(8) -.00390(9) P1 .00641(15) .00931(16) .00941(16) -.00048(11) -.00051(11) -.00376(12) P2 .00941(16) .00831(15) .00984(16) -.00042(11) -.00099(11) -.00378(12) O7 .0115(5) .0229(5) .0122(5) -.0039(4) -.0002(4) -.0014(4) O11 .0101(4) .0228(5) .0091(4) -.0023(4) .0002(3) -.0066(4) O12 .0074(4) .0134(5) .0187(5) .0005(3) -.0019(3) -.0064(4) O13 .0100(4) .0196(5) .0092(4) -.0028(4) -.0011(3) -.0048(4) O21 .0107(4) .0108(4) .0188(5) -.0004(3) -.0011(4) -.0075(4) O22 .0090(4) .0137(5) .0312(6) -.0012(4) .0015(4) -.0103(4) O23 .0171(5) .0076(4) .0130(4) .0003(3) -.0019(4) -.0047(3) 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 Ca O23 1_545 2.3531(10) yes Ca O13 2_656 2.3531(11) yes Ca O21 . 2.3648(11) yes Ca O7 . 2.3800(12) yes Ca O12 1_655 2.3912(11) yes Ca O13 . 2.5073(11) yes Ca O11 . 2.5307(11) yes Ca P1 . 3.1861(4) ? Ca Ca 2_656 3.9479(5) ? P1 O13 . 1.5081(11) yes P1 O12 . 1.5085(11) yes P1 O11 . 1.5763(11) yes P1 H1 . 1.24(2) yes P2 O21 . 1.5075(11) yes P2 O23 . 1.5172(11) yes P2 O22 . 1.5831(12) yes P2 H2 . 1.26(2) yes O7 H71 . .86(4) ? O7 H72 . .83(3) ? O11 H11 . .86(3) ? O12 Ca 1_455 2.3912(11) ? O13 Ca 2_656 2.3530(11) ? O22 H22 . .95(3) ? O23 Ca 1_565 2.3531(10) ?