#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005212.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_2005212
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             1894
_journal_page_last              1896
_publ_section_title
;
Aqua(L-O-serine phosphato)calcium(II)
;
_chemical_formula_iupac        '[Ca (C3 H6 N1 O6 P1) (H2 O1)]'
_chemical_formula_moiety        'Ca (C3 H6 N1 O6 P1) (H2 O1)'
_chemical_formula_sum            'C3 H8 Ca N O7 P'
_[local]_cod_chemical_formula_sum_orig 'C3 H8 Ca1 N1 O7 P1'
_chemical_formula_weight        241.15
_symmetry_cell_setting          monoclinic
_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_
_symmetry_equiv_pos_as_xyz
        x,y,z
        '-x,y+1/2,-z'
_cell_length_a                  5.534(2)
_cell_length_b                  12.759(2)
_cell_length_c                  5.740(2)
_cell_angle_alpha               90
_cell_angle_beta                104.77(2)
_cell_angle_gamma               90
_cell_volume                    391.9(2)
_cell_formula_units_z           2
_exptl_crystal_density_diffrn   2.043
_cell_measurement_temperature   296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ca(1)           .0397(1)        .2911           .5438(1)        1.08(2)
P(1)            -0.3734(2)      .34263(9)       .9322(1)        1.21(3)
O(1)            -0.3990(5)      .4674(2)        .9877(5)        1.9(1)
O(2)            .3668(4)        .2953(3)        .8847(4)        1.69(8)
O(3)            -0.2690(5)      .3462(3)        .7149(4)        2.2(1)
O(4)            -0.2027(4)      .2927(3)        .1526(4)        1.95(8)
O(5)            -.0758(7)       .1276(2)        .6427(6)        3.1(1)
O(6)            .1424(5)        .4665(2)        .5020(5)        2.0(1)
O(7)            .3310(6)        .2181(3)        .3384(7)        2.8(1)
N(1)            -0.8995(7)      .5664(3)        .9141(6)        2.1(1)
C(1)            .1380(7)        .5344(3)        .3444(7)        1.5(1)
C(2)            -0.7829(7)      .4983(3)        1.1238(7)       1.5(1)
C(3)            -0.4972(8)      .5014(4)        1.1823(8)       2.1(1)
H(1)            -0.45(1)        .461(5)         1.34(1)         5(1)
H(2)            -0.43(1)        .580(5)         1.22(1)         5(1)
H(3)            -0.831(7)       .429(3)         1.089(8)        1.5(9)
H(4)            -0.87(1)        .534(5)         .77(1)          4(1)
H(5)            -0.806(8)       .623(4)         .936(8)         1.9(9)
H(6)            -01.07(1)       .565(6)         .85(1)          6(2)
H(7)            .334(9)         .235(4)         .23(1)          2(1)
H(8)            .48(1)          .236(7)         .44(2)          10(3)
_cod_database_code 2005212