#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200876.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_2200876
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o45
_journal_page_last  o47
_publ_section_title
;
Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate
(ammonium borodilactate)
;
loop_
_publ_author_name
  'Angeli Mary, P. A'
  'Dhanuskodi, S'
  'Thamotharan, S'
  'Parthasarathi, V'
_chemical_formula_moiety  'C6 H12 B N O6'
_chemical_formula_sum  'C6 H12 B N O6'
_chemical_formula_weight  204.98
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C 2 2 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, 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'
  'x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z+1/2'
_cell_length_a  9.3254(11)
_cell_length_b  11.9482(15)
_cell_length_c  8.5578(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  953.53(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.428
_exptl_crystal_density_meas  1.41
_diffrn_ambient_temperature  293(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
  O1  .12303(10)  .12891(7)  .20519(10)  .0389(4) Uani d . 1 . . O
  O2  .05400(11)  .26944(8)  .37791(13)  .0450(4) Uani d . 1 . . O
  O3  .33242(12)  .08013(9)  .30905(11)  .0505(4) Uani d . 1 . . O
  N4  .4313(2)  .0000  .0000  .0479(5) Uani d SD 1 . . N
  C5  .17701(14)  .21563(10)  .44043(14)  .0388(4) Uani d . 1 . . C
  C6  .22229(14)  .13421(10)  .31305(15)  .0374(4) Uani d . 1 . . C
  C7  .1444(2)  .15577(16)  .59146(15)  .0530(4) Uani d . 1 . . C
  B1  .0000  .20563(15)  .2500  .0367(5) Uani d S 1 . . B
  H5  .254(4)  .2726(18)  .458(2)  .067(6) Uiso d . 1 . . H
  H71  .076(3)  .099(2)  .580(2)  .058(5) Uiso d . 1 . . H
  H72  .217(3)  .1226(16)  .629(2)  .052(5) Uiso d . 1 . . H
  H73  .102(3)  .208(2)  .664(3)  .071(6) Uiso d . 1 . . H
  H41  .381(3)  .021(2)  .081(2)  .077(7) Uiso d D 1 . . H
  H42  .469(5)  .061(2)  -.044(4)  .133(15) Uiso d 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
  O1  .0441(6)  .0397(5)  .0330(5)  .0043(4)  -.0004(3)  -.0042(3)
  O2  .0441(5)  .0398(6)  .0511(6)  .0081(4)  -.0081(4)  -.0134(4)
  O3  .0433(6)  .0591(7)  .0492(6)  .0138(4)  .0044(4)  .0015(5)
  N4  .0471(10)  .0477(10)  .0488(9)  .000  .000  -.0115(7)
  C5  .0381(6)  .0399(6)  .0383(7)  .0005(5)  -.0029(5)  -.0052(5)
  C6  .0399(6)  .0377(6)  .0345(6)  .0005(4)  .0041(5)  .0000(5)
  C7  .0610(9)  .0620(10)  .0359(7)  .0027(8)  .0039(6)  -.0018(6)
  B1  .0396(9)  .0328(9)  .0379(9)  .000  -.0013(8)  .000
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
  O1 C6 . 1.3088(16) ?
  O1 B1 . 1.5177(14) yes
  O2 C5 . 1.4197(16) ?
  O2 B1 . 1.4259(13) yes
  O3 C6 . 1.2138(18) ?
  N4 H41 .  .874(17) ?
  N4 H42 .  .896(19) ?
  C5 C7 . 1.5080(19) ?
  C5 C6 . 1.5209(17) ?
  C5 H5 . 1.00(3) ?
  C7 H71 .  .94(3) ?
  C7 H72 .  .84(3) ?
  C7 H73 .  .96(3) ?
  B1 O2 4 1.4259(13) ?
  B1 O1 4 1.5177(14) ?