data_2006516
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1249
_journal_page_last   1251
_publ_section_title
;
Calcium D-3-Phosphoglycerate Tetrahydrate at 85 K
;
loop_
_publ_author_name
  ' Jerzykiewicz, Lucjan B.'
  ' Lis, T.'
_chemical_formula_moiety   'Ca 2+, (C3 H5 O7 P1) 2-, 4H2 O'
_chemical_formula_sum   'C3 H13 Ca O11 P'
_chemical_formula_weight   296.18
_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   5.751(2)
_cell_length_b   7.718(3)
_cell_length_c   12.469(4)
_cell_angle_alpha   90.
_cell_angle_beta   102.76(3)
_cell_angle_gamma   90.
_cell_volume   539.8(4)
_cell_formula_units_Z   2
_cell_measurement_temperature   85(2)
_exptl_crystal_density_diffrn   1.822(2)
_exptl_crystal_density_meas   '1.808 at room temperature'
_diffrn_ambient_temperature   85(2)
_refine_ls_R_factor_obs  .0227
_refine_ls_wR_factor_obs  .0550
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
  Ca  .24959(4)  .5  .22274(2)  .00562(5) Uani d . 1 .
  P  .50170(5) 1.06060(5)  .19242(2)  .00603(6) Uani d . 1 .
  O(31)  .42671(16)  .99230(16)  .07690(7)  .0097(2) Uani d . 1 .
  O(32)  .78241(16) 1.04494(14)  .23198(8)  .0109(2) Uani d . 1 .
  O(33)  .42544(17) 1.23728(13)  .21806(9)  .0109(2) Uani d . 1 .
  O(3)  .40082(17)  .91625(12)  .26249(7)  .0087(2) Uani d . 1 .
  O(2)  .24489(17)  .66059(13)  .39009(8)  .0092(2) Uani d . 1 .
  O(11)  .63600(16)  .55679(15)  .34483(8)  .0090(2) Uani d . 1 .
  O(1)  .86420(16)  .73498(13)  .46652(8)  .0100(2) Uani d . 1 .
  O(4)  .45310(17)  .63459(13)  .09718(8)  .0090(2) Uani d . 1 .
  O(5)  -.01440(16)  .33976(13)  .32005(8)  .0078(2) Uani d . 1 .
  O(6)  -.06097(17)  .71108(14)  .15874(8)  .0107(2) Uani d . 1 .
  O(7)  .00134(19)  .38182(15)  .05749(9)  .0149(2) Uani d . 1 .
  C(1)  .6660(3)  .67847(16)  .41396(9)  .0066(2) Uani d . 1 .
  C(2)  .4422(2)  .76843(16)  .43376(9)  .0063(2) Uani d . 1 .
  C(3)  .4210(3)  .94490(17)  .37819(10)  .0084(2) Uani d . 1 .
  H(2)  .460(4)  .788(3)  .5117(16)  .003(4) Uiso d . 1 .
  H(3)  .283(4) 1.001(4)  .3910(18)  .019(6) Uiso d . 1 .
  H(3')  .568(4) 1.011(4)  .4124(16)  .010(5) Uiso d . 1 .
  H(20)  .138(6)  .693(4)  .416(3)  .035(8) Uiso d . 1 .
  H(32)  .860(5) 1.137(4)  .256(3)  .022(6) Uiso d . 1 .
  H(4)  .462(5)  .587(4)  .036(3)  .032(8) Uiso d . 1 .
  H(41)  .424(6)  .745(5)  .095(3)  .042(9) Uiso d . 1 .
  H(5)  .055(5)  .326(4)  .392(3)  .026(7) Uiso d . 1 .
  H(51)  -.109(5)  .416(4)  .333(3)  .028(7) Uiso d . 1 .
  H(6)  -.205(6)  .680(5)  .144(3)  .040(8) Uiso d . 1 .
  H(61)  -.055(5)  .796(4)  .192(3)  .022(6) Uiso d . 1 .
  H(7)  -.116(6)  .421(5)  .018(3)  .043(9) Uiso d . 1 .
  H(71)  .059(6)  .310(5)  .019(3)  .037(8) Uiso d . 1 .
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  .00483(8)  .00562(9)  .00649(9)  .00059(8)  .00141(6)  .00010(8)
  P  .00603(12)  .00491(11)  .00701(12)  .00025(10)  .00114(9)  -.00029(10)
  O(31)  .0121(4)  .0097(4)  .0073(4)  -.0029(4)  .0018(3)  .0000(4)
  O(32)  .0060(4)  .0091(5)  .0168(5)  .0002(3)  .0006(4)  -.0034(4)
  O(33)  .0097(4)  .0063(4)  .0167(5)  .0028(4)  .0029(4)  -.0003(4)
  O(3)  .0126(4)  .0078(4)  .0059(4)  -.0020(4)  .0027(3)  -.0002(3)
  O(2)  .0056(4)  .0117(5)  .0113(4)  -.0028(4)  .0040(3)  -.0040(4)
  O(1)  .0072(4)  .0093(4)  .0103(4)  .0013(4)  .0018(3)  -.0036(4)
  O(11)  .0050(4)  .0145(5)  .0105(4)  -.0013(4)  .0020(3)  -.0035(4)
  O(4)  .0107(4)  .0084(4)  .0087(4)  .0002(4)  .0040(4)  -.0005(4)
  O(5)  .0066(4)  .0084(4)  .0089(4)  .0009(3)  .0025(3)  .0000(3)
  O(6)  .0080(4)  .0088(4)  .0151(5)  .0010(4)  .0021(4)  -.0020(4)
  O(7)  .0124(5)  .0150(5)  .0142(5)  .0038(4)  -.0035(4)  -.0059(4)
  C(1)  .0067(5)  .0069(5)  .0067(5)  .0008(4)  .0025(4)  .0010(4)
  C(2)  .0056(5)  .0074(5)  .0061(5)  -.0011(3)  .0020(4)  -.0008(4)
  C(3)  .0116(5)  .0071(5)  .0067(5)  .0008(4)  .0025(4)  -.0009(4)
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 O(31) . 1.505(2) yes
  P O(32) . 1.585(2) yes
  P O(33) . 1.489(2) yes
  P O(3) . 1.6020(10)
   yes
  O(3) C(3) . 1.439(2) yes
  O(2) C(2) . 1.416(2) yes
  O(1) C(1) . 1.261(2) yes
  O(11) C(1) . 1.261(2) yes
  C(1) C(2) . 1.530(2) yes
  C(2) C(3) . 1.521(2) yes
  Ca O(2) . 2.432(2) yes
  Ca O(11) . 2.440(2) yes
  Ca O(33) 1_545 2.272(2) yes
  Ca O(4) . 2.389(2) yes
  Ca O(5) . 2.474(2) yes
  Ca O(6) . 2.419(2) yes
  Ca O(7) . 2.412(2) yes