#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008055.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_2008055
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  04
_journal_page_last  06
_publ_section_title
;
Calcium pyroborate, Ca~2~B~2~O~5~
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Lin, Qi-Sheng'
  'Cheng, Wen-Dan'
  'Chen, Jiu-Tong'
  'Huang, Jin-Shun '
_chemical_formula_moiety  'Ca2 B2 O5'
_chemical_formula_sum  'Ca2 B2 O5'
_chemical_formula_weight  181.78
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  7.212(2)
_cell_length_b  5.1770(10)
_cell_length_c  11.498(3)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  93.11(2)
_cell_angle_gamma  90.00(3)
_cell_volume  428.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.82
_refine_ls_R_factor_obs  .0561
_refine_ls_wR_factor_obs  .0710
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_occupancy
  Ca1 0.87640(10)
  0.1011(2) 0.16419(8) 0.00580(10)
  Uani 1.0000
  Ca2 0.38190(10)
  0.0643(2) 0.13299(7) 0.00550(10)
  Uani 1.0000
  O1 0.7711(5) 0.0931(6) 0.5159(3) 0.0107(6) Uani 1.0000
  O2 0.6437(5) -0.1785(6) 0.0708(3) 0.0077(6) Uani 1.0000
  O3 0.5909(5) 0.4209(7) 0.1744(3) 0.0093(6) Uani 1.0000
  O4 1.1077(5) -0.1926(7) 0.1418(3) 0.0096(6) Uani 1.0000
  O5 0.8523(4) -0.1451(6) 0.3430(3) 0.0075(6) Uani 1.0000
  B1 0.8449(6) 0.0760(10)
  0.4044(4) 0.0055(8) Uani 1.0000
  B2 0.6631(7) -0.0610(10)
  0.5886(4) 0.0060(8) Uani 1.0000
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
  Ca1 .0062(3) .0045(3) .0068(3) -.0003(3) .0006(2) .0004(3)
  Ca2 .0053(3) .0053(3) .0062(3) .0006(3) .0018(2) .0009(3)
  O1 .0190(10)
  .0040(10)
  .0100(10)
  -.0070(10)
  .0090(10)
  -.0030(10)
  O2 .0090(10)
  .0060(10)
  .0080(10)
  .0010(10)
  .0010(10)
  .0020(10)
  O3 .0130(10)
  .0080(10)
  .0070(10)
  -.0040(10)
  .0030(10)
  .0010(10)
  O4 .0100(10)
  .0050(10)
  .0140(10)
  .0020(10)
  .0050(10)
  -.0010(10)
  O5 .0090(10)
  .0030(10)
  .0110(10)
  -.0010(10)
  .0020(10)
  .0000(10)
  B1 .0060(10)
  .004(2) .007(2) .0010(10)
  .0020(10)
  -.0010(10)
  B2 .009(2) .005(2) .0040(10)
  -.0020(10)
  .0000(10)
  .0000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca1 O1 . 4_554 2.419(3) Yes
  Ca1 O2 . 1_555 2.423(3) Yes
  Ca1 O3 . 1_555 2.649(4) Yes
  Ca1 O4 . 1_555 2.282(4) Yes
  Ca1 O4 . 2_755 2.470(4) Yes
  Ca1 O5 . 1_555 2.434(3) Yes
  Ca1 O5 . 2_755 2.362(3) Yes
  Ca2 O2 . 1_555 2.409(4) Yes
  Ca2 O2 . 3_655 2.413(3) Yes
  Ca2 O3 . 1_555 2.415(4) Yes
  Ca2 O3 . 2_645 2.333(3) Yes
  Ca2 O4 . 1_455 2.390(4) Yes
  Ca2 O5 . 2_655 2.290(3) Yes
  B1 O1 . 1_555 1.416(6) Yes
  B1 O4 . 2_755 1.361(6) Yes
  B1 O5 . 1_555 1.349(6) Yes
  B2 O1 . 1_555 1.420(6) Yes
  B2 O2 . 4_545 1.368(6) Yes
  B2 O3 . 4_555 1.353(6) Yes