#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009683.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_2009683
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  653
_journal_page_last  655
_publ_section_title
;
Refinement of the Structure of Hilgardite-1A
;
loop_
_publ_author_name
  'Burns, P.C.'
  'Hawthorne, F.C.'
_chemical_formula_sum            'B5 Ca2 Cl H2 O10'
_[local]_cod_chemical_formula_sum_orig 'B5 Ca2 Cl1 H2 O10'
_chemical_formula_weight  331.67
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
_cell_length_a  6.4520(10)
_cell_length_b  6.5590(10)
_cell_length_c  6.2860(10)
_cell_angle_alpha  61.600(10)
_cell_angle_beta  118.720(10)
_cell_angle_gamma  105.860(10)
_cell_volume  204.90(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  2.688
_refine_ls_R_factor_obs  0.019
_refine_ls_wR_factor_obs  0.025
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Ca(1) .0 .0 .0 .0088(2)
  Ca(2) .45240(10)
  .54840(10)
  .10990(10)
  .0099(2)
  B(1) .4741(4) .8707(4) .4713(4) .0047(9)
  B(2) .3306(4) .0909(4) .6016(4) .0050(9)
  B(3) .5515(4) .0245(4) .0713(5) .0062(9)
  B(4) .8823(4) .0030(4) .4837(5) .0074(10)
  B(5) .4476(4) .4211(4) .7138(5) .0072(10)
  OW(1) .8862(4) .5813(4) .2218(4) .0213(9)
  O(2) .4477(3) .6424(3) .6750(3) .0091(7)
  O(3) .7221(3) .9630(3) .5849(3) .0080(7)
  O(4) .4205(3) .8525(3) .2258(3) .0062(6)
  O(5) .3081(3) .0276(3) .4028(3) .0066(7)
  O(6) .1080(3) .0518(3) .6372(3) .0096(7)
  O(7) .3946(3) .3499(3) .5194(3) .0087(7)
  O(8) .5119(3) .9652(3) .8620(3) .0062(7)
  O(9) .8105(3) .0102(3) .2380(3) .0092(7)
  O(10) .4851(3) .2634(3) .9706(3) .0079(7)
  Cl .97960(10)
  .47300(10)
  .81210(10)
  .0155(2)
  H(1) .926(7) .477(5) .180(8) .0200
  H(2) .982(6) .557(7) .410(3) .0200
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
  B(1) O(2) . . 1.469(3) yes
  B(1) O(3) . . 1.490(3) yes
  B(1) O(4) . . 1.468(4) yes
  B(1) O(5) . 1_565 1.459(4) yes
  B(2) O(5) . . 1.429(4) yes
  B(2) O(6) . . 1.494(4) yes
  B(2) O(7) . . 1.519(3) yes
  B(2) O(8) . 1_545 1.460(2) yes
  B(3) O(9) . . 1.486(3) yes
  B(3) O(4) . 1_545 1.468(3) yes
  B(3) O(8) . 1_544 1.434(4) yes
  B(3) O(10) . 1_554 1.484(4) yes
  B(4) O(9) . . 1.363(4) yes
  B(4) O(3) . 1_545 1.367(4) yes
  B(4) O(6) . 1_655 1.357(3) yes
  B(5) O(2) . . 1.352(4) yes
  B(5) O(7) . . 1.373(4) yes
  B(5) O(10) . . 1.381(3) yes
  Ca(1) O(5) . . 2.408(2) yes
  Ca(1) OW(1) . 1_445 2.503(2) yes
  Ca(1) O(3) . 1_444 2.439(2) yes
  Ca(1) O(4) . 1_545 2.596(2) yes
  Ca(1) O(6) . 1_554 2.542(3) yes
  Ca(1) O(8) . 1_444 2.809(2) yes
  Ca(1) O(9) . 1_455 2.374(3) yes
  Ca(1) Cl . 1_454 2.7610(10)
  yes
  Ca(2) OW(1) . . 2.509(3) yes
  Ca(2) O(4) . . 2.511(3) yes
  Ca(2) O(7) . . 2.435(2) yes
  Ca(2) O(2) . 1_554 2.486(2) yes
  Ca(2) O(8) . 1_554 2.449(2) yes
  Ca(2) O(10) . 1_554 2.501(3) yes
  Ca(2) Cl . 1_454 2.7610(10)
  yes
  O(2) O(3) . . 2.382(2) no
  O(2) O(4) . . 2.420(3) no
  O(2) O(5) . 1_565 2.403(3) no
  O(3) O(4) . . 2.443(3) no
  O(3) O(5) . 1_565 2.417(2) no
  O(4) O(5) . 1_565 2.351(4) no
  O(5) O(6) . . 2.455(4) no
  O(5) O(7) . . 2.398(3) no
  O(5) O(8) . 1_545 2.398(3) no
  O(6) O(7) . . 2.399(2) no
  O(6) O(8) . 1_545 2.370(2) no
  O(7) O(8) . 1_545 2.426(2) no
  O(9) O(4) . 1_545 2.424(3) no
  O(9) O(8) . 1_544 2.316(2) no
  O(9) O(10) . 1_554 2.419(3) no
  O(4) O(8) 1_545 1_544 2.361(3) no
  O(4) O(10) 1_545 1_554 2.434(2) no
  O(8) O(10) 1_544 1_554 2.427(4) no
  O(9) O(3) . 1_545 2.373(3) no
  O(9) O(6) . 1_655 2.406(3) no
  O(3) O(6) 1_545 1_655 2.292(3) no
  O(2) O(7) . . 2.421(4) no
  O(2) O(10) . . 2.279(2) no
  O(7) O(10) . . 2.401(3) no
  O(5) OW(1) . 1_445 3.621(3) no
  O(5) O(4) . 1_545 2.351(4) no
  O(5) O(9) . 1_455 2.848(3) no
  O(5) Cl . 1_454 3.509(2) no
  OW(1) O(3) 1_445 1_444 3.355(3) no
  OW(1) O(4) 1_445 1_545 3.414(3) no
  OW(1) O(8) 1_445 1_444 3.153(3) no
  OW(1) O(9) 1_445 1_455 3.038(4) no
  O(3) O(6) 1_444 1_554 2.292(3) no
  O(3) O(8) 1_444 1_444 2.679(4) no
  O(3) Cl 1_444 1_454 5.354(3) no
  O(4) O(6) 1_545 1_554 3.022(2) no
  O(6) Cl 1_554 1_454 3.813(3) no
  O(8) O(9) 1_444 1_455 2.316(2) no
  O(8) Cl 1_444 1_454 3.837(2) no
  O(9) Cl 1_455 1_454 3.292(2) no
  OW(1) O(2) . 1_554 3.153(3) no
  OW(1) O(8) . 1_554 3.153(3) no
  OW(1) O(10) . 1_554 3.130(3) no
  O(4) O(7) . . 2.917(2) no
  O(4) O(8) . 1_554 2.361(3) no
  O(4) Cl . 1_454 4.029(2) no
  O(7) Cl . 1_454 3.370(2) no
  O(2) O(8) 1_554 1_554 2.731(4) no
  O(2) O(10) 1_554 1_554 2.279(2) no
  O(2) Cl 1_554 1_454 3.294(2) no
  O(10) Cl 1_554 1_454 3.397(2) no
  OW(1) H(1) . . 0.97(5) no
  OW(1) H(2) . . 0.99(2) no
  H(1) H(2) . . 1.62(6) no
  OW(1) Cl . 1_554 3.3130(10)
  no
  OW(1) Cl . . 3.1950(10)
  no
  H(1) Cl . 1_554 2.51(6) no
  H(2) Cl . . 2.33(3) no
_cod_database_code 2009683