#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012996.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_2012996
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m494
_journal_page_last  m497
_publ_section_title
;
The calcium-binding properties of pamidronate, a bone-resorption inhibitor
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  "Fern\'andez, Daniel"
  'Vega, Daniel'
  "Goeta, Andr\'es"
_chemical_formula_moiety  'Ca 2+ , 2C3 H10 N O7 P2 - , 2H2 O'
_chemical_formula_sum  'C6 H24 Ca N2 O16 P4'
_chemical_formula_iupac  'Ca(C3 H10 N O7 P2)2 , 2H2 O'
_chemical_formula_weight  544.24
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  14.2921(9)
_cell_length_b  14.2755(9)
_cell_length_c  11.1465(7)
_cell_angle_alpha  90
_cell_angle_beta  119.0310(10)
_cell_angle_gamma  90
_cell_volume  1988.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.818
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
  C1 0.57397(13) 0.21390(11) 0.02342(17) 0.0128(3) Uani d . 1 . . C
  C2 0.60143(15) 0.28641(13) 0.13847(19) 0.0183(3) Uani d . 1 . . C
  H7 0.6735 0.2721 0.2153 0.024 Uiso calc R 1 . . H
  H8 0.5497 0.2795 0.173 0.024 Uiso calc R 1 . . H
  C3 0.59979(15) 0.38941(13) 0.0944(2) 0.0195(3) Uani d . 1 . . C
  H9 0.5324 0.4012 0.0083 0.025 Uiso calc R 1 . . H
  H10 0.601 0.4313 0.1659 0.025 Uiso calc R 1 . . H
  N1 0.69227(14) 0.41229(12) 0.07268(18) 0.0200(3) Uani d . 1 . . N
  H4 0.688(3) 0.472(2) 0.046(3) 0.034(8) Uiso d . 1 . . H
  H5 0.681(3) 0.371(3) -0.006(4) 0.058(11) Uiso d . 1 . . H
  H6 0.754(3) 0.403(2) 0.152(3) 0.031(8) Uiso d . 1 . . H
  O1 0.60853(10) 0.03309(8) -0.01640(12) 0.0127(2) Uani d . 1 . . O
  O2 0.76291(10) 0.11959(10) 0.15736(14) 0.0149(2) Uani d . 1 . . O
  H2 0.790(3) 0.143(3) 0.217(4) 0.054(12) Uiso d . 1 . . H
  O3 0.61540(10) 0.07446(9) 0.21214(13) 0.0142(2) Uani d . 1 . . O
  O4 0.38340(10) 0.14473(9) -0.00568(13) 0.0149(2) Uani d . 1 . . O
  H3 0.386(2) 0.089(2) -0.010(3) 0.033(8) Uiso d . 1 . . H
  O5 0.41014(9) 0.14499(8) -0.21459(12) 0.0128(2) Uani d . 1 . . O
  O6 0.37818(10) 0.29637(9) -0.11744(13) 0.0148(2) Uani d . 1 . . O
  O7 0.61691(11) 0.24941(10) -0.06182(14) 0.0188(3) Uani d . 1 . . O
  H1 0.591(4) 0.216(3) -0.144(5) 0.085(15) Uiso d . 1 . . H
  OW 0.66877(12) 0.59350(10) -0.04323(16) 0.0208(3) Uani d . 1 . . O
  H11 0.655(3) 0.627(3) -0.001(4) 0.044(9) Uiso d . 1 . . H
  H12 0.725(3) 0.613(2) -0.034(3) 0.037(8) Uiso d . 1 . . H
  P1 0.64052(3) 0.10200(3) 0.10133(4) 0.01034(10) Uani d . 1 . . P
  P2 0.42795(3) 0.20047(3) -0.08919(4) 0.01079(10) Uani d . 1 . . P
  Ca 0.5 0.01580(3) -0.25 0.01066(11) Uani d S 1 . . Ca
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
  C1 0.0132(7) 0.0112(7) 0.0132(7) -0.0010(5) 0.0058(6) -0.0004(5)
  C2 0.0212(8) 0.0161(8) 0.0150(7) 0.0024(6) 0.0068(6) -0.0031(6)
  C3 0.0187(8) 0.0159(8) 0.0256(9) -0.0004(6) 0.0122(7) -0.0011(7)
  N1 0.0207(7) 0.0173(7) 0.0201(8) -0.0044(6) 0.0085(6) 0.0002(6)
  O1 0.0144(5) 0.0116(5) 0.0110(5) -0.0005(4) 0.0052(4) -0.0010(4)
  O2 0.0099(5) 0.0183(6) 0.0150(6) -0.0024(4) 0.0049(5) -0.0028(5)
  O3 0.0155(5) 0.0158(6) 0.0125(5) -0.0020(4) 0.0078(4) 0.0006(4)
  O4 0.0174(6) 0.0137(6) 0.0176(6) 0.0010(4) 0.0115(5) 0.0010(4)
  O5 0.0133(5) 0.0129(5) 0.0127(5) 0.0007(4) 0.0067(4) -0.0021(4)
  O6 0.0158(5) 0.0123(5) 0.0147(6) 0.0043(4) 0.0061(5) 0.0011(4)
  O7 0.0196(6) 0.0202(6) 0.0192(6) -0.0041(5) 0.0115(5) 0.0017(5)
  OW 0.0220(7) 0.0201(7) 0.0251(7) 0.0010(5) 0.0153(6) -0.0027(5)
  P1 0.00973(18) 0.01049(19) 0.01048(19) -0.00078(13) 0.00466(15) -0.00019(13)
  P2 0.01107(19) 0.01028(19) 0.01135(19) 0.00126(13) 0.00571(15) 0.00020(13)
  Ca 0.0107(2) 0.0119(2) 0.0103(2) 0.0 0.00580(16) 0.0
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
  C1 O7 . 1.450(2) ?
  C1 C2 . 1.543(2) ?
  C1 P1 . 1.8463(17) ?
  C1 P2 . 1.8507(17) ?
  C2 C3 . 1.547(3) ?
  C2 H7 . 0.99 ?
  C2 H8 . 0.99 ?
  C3 N1 . 1.491(2) ?
  C3 H9 . 0.99 ?
  C3 H10 . 0.99 ?
  N1 H4 . 0.90(3) ?
  N1 H5 . 1.00(4) ?
  N1 H6 . 0.91(3) ?
  O1 P1 . 1.5220(12) y
  O2 P1 . 1.5660(13) y
  O2 H2 . 0.68(4) ?
  O3 P1 . 1.4965(12) y
  O4 P2 . 1.5750(13) y
  O4 H3 . 0.79(3) ?
  O5 P2 . 1.5167(12) y
  O6 P2 . 1.5039(13) y
  O7 H1 . 0.94(5) ?
  OW H11 . 0.76(4) ?
  OW H12 . 0.80(4) ?
  Ca O3 5_655 2.2878(12) y
  Ca O1 2_654 2.3080(12) y
  Ca O5 2_654 2.3871(12) y
_cod_database_code 2012996