data_2013129
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m76
_journal_page_last  m78
_publ_section_title
;
Polymeric bis(carboxymethylphosphonato)calcium(II) at 85 K
;
loop_
_publ_author_name
  '\'Slepokura, Katarzyna'
  'Lis, Tadeusz'
_chemical_name_common  'calcium bis(2-phosphonoacetate)'
_chemical_formula_moiety  'C4 H8 Ca O10 P2'
_chemical_formula_sum  'C4 H8 Ca O10 P2'
_chemical_formula_iupac  '[Ca (C2 H4 O5 P)2]'
_chemical_formula_weight  318.12
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  13.021(3)
_cell_length_b  5.516(2)
_cell_length_c  7.358(2)
_cell_angle_alpha  90
_cell_angle_beta  106.50(3)
_cell_angle_gamma  90
_cell_volume  506.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  85(2)
_exptl_crystal_density_diffrn  2.085
_diffrn_ambient_temperature  85(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 0.5000 0.62721(3) 0.7500 0.00513(4) Uani d S 1 . . Ca
  P 0.343703(14) 0.17674(3) 0.56411(2) 0.00451(5) Uani d . 1 . . P
  O1 0.33000(5) 0.29770(11) 0.74984(8) 0.00899(10) Uani d . 1 . . O
  O2 0.43088(4) 0.31788(10) 0.51300(8) 0.00683(9) Uani d . 1 . . O
  O3 0.36304(4) -0.09412(10) 0.58582(8) 0.00675(9) Uani d . 1 . . O
  O4 0.10402(5) -0.08230(12) 0.42695(11) 0.01598(12) Uani d . 1 . . O
  O5 0.06497(6) 0.29509(13) 0.49758(12) 0.02018(14) Uani d . 1 . . O
  C1 0.12295(6) 0.13518(14) 0.43952(10) 0.00783(11) Uani d . 1 . . C
  C2 0.21758(6) 0.24532(13) 0.39090(10) 0.00736(11) Uani d . 1 . . C
  H1 0.3395(15) 0.224(4) 0.848(3) 0.037(5) Uiso d . 1 . . H
  H5 0.0154(15) 0.218(3) 0.527(3) 0.037(5) Uiso d . 1 . . H
  H21 0.2118(11) 0.411(2) 0.3881(19) 0.011(3) Uiso d . 1 . . H
  H22 0.2218(12) 0.184(3) 0.265(2) 0.019(3) 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 0.00590(8) 0.00496(8) 0.00459(8) 0.000 0.00158(6) 0.000
  P 0.00465(8) 0.00449(8) 0.00446(8) -0.00022(5) 0.00139(5) 0.00005(5)
  O1 0.0142(2) 0.0082(2) 0.0052(2) 0.00283(17) 0.00380(18) 0.00008(17)
  O2 0.0064(2) 0.0070(2) 0.0074(2) -0.00191(15) 0.00231(16) 0.00024(16)
  O3 0.0081(2) 0.0048(2) 0.0073(2) 0.00050(15) 0.00212(16) 0.00026(16)
  O4 0.0128(3) 0.0112(3) 0.0270(3) -0.00421(19) 0.0106(2) -0.0045(2)
  O5 0.0165(3) 0.0109(3) 0.0407(4) 0.0004(2) 0.0205(3) -0.0008(3)
  C1 0.0054(3) 0.0101(3) 0.0075(3) 0.00027(19) 0.0010(2) 0.0009(2)
  C2 0.0056(3) 0.0092(3) 0.0071(3) -0.00015(19) 0.0015(2) 0.0018(2)
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 O2 3_666 2.3740(8) yes
  Ca O3 1_565 2.4039(8) yes
  Ca O2 . 2.4229(8) yes
  Ca O1 . 2.8639(8) yes
  Ca Ca 3_666 3.9376(10) yes
  Ca Ca 1_565 5.5160(11) yes
  P O2 . 1.5095(6) yes
  P O3 . 1.5160(8) yes
  P O1 . 1.5758(7) yes
  P C2 . 1.8098(10) yes
  O1 H1 . 0.81(2) no
  O4 C1 . 1.2229(11) yes
  O5 C1 . 1.3091(10) yes
  O5 H5 . 0.85(2) no
  C1 C2 . 1.5053(10) yes
  C2 H21 . 0.920(14) no
  C2 H22 . 0.999(15) no