#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001019.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_1001019
_chemical_name_systematic          'Calcium chloride nitrate dihydrate'
_chemical_formula_structural       'CA CL N O3 (H2 O)2'
_chemical_formula_sum            'Ca Cl H4 N O5'
_[local]_cod_chemical_formula_sum_orig 'H4 Ca Cl N O5'
_publ_section_title
;
Identification et structure du chlorure nitrate de calcium dihydrate
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                902
_journal_page_last                 904
_cell_length_a                     9.052(4)
_cell_length_b                     6.676(5)
_cell_length_c                     19.797(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1196.4
_cell_formula_units_Z              8
_exptl_crystal_density_meas        1.91
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Cl1-  -1.000
  O2-   -2.000
  N5+    5.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+   8 c -0.44610(3) 0.45016(5) 0.15445(2) 1.  0 d
  Cl1   Cl1-   8 c -0.54426(6) 0.77308(7) 0.08206(3) 1.  0 d
  O1    O2-    8 c -0.47087(14) 0.17955(24) 0.24714(8) 1.  0 d
  O2    O2-    8 c -0.29772(18) -0.02586(25) 0.27703(9) 1.  0 d
  O3    O2-    8 c -0.27803(15) 0.14700(25) 0.18346(7) 1.  0 d
  N1    N5+    8 c -0.34741(17) 0.09732(24) 0.23653(8) 1.  0 d
  O4    O2-    8 c -0.60756(19) 0.23829(28) 0.09759(11) 1.  0 d
  O5    O2-    8 c -0.30172(19) 0.39700(34) 0.05623(9) 1.  0 d
  H1    H1+    8 c -0.7001(51) 0.2556(71) 0.0980(27) 1.  0 d
  H2    H1+    8 c -0.5875(63) 0.1203(93) 0.0890(27) 1.  0 d
  H3    H1+    8 c -0.2124(75) 0.3519(95) 0.0543(29) 1.  0 d
  H4    H1+    8 c -0.3497(61) 0.3727(84) 0.0199(28) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1001019