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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001023.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_1001023
_chemical_name_systematic          'Calcium nitrate dihydrate - $-beta'
_chemical_formula_structural       'Ca (N O3)2 (H2 O)2'
_chemical_formula_sum            'Ca H4 N2 O8'
_[local]_cod_chemical_formula_sum_orig 'H4 Ca N2 O8'
_publ_section_title
;
Identification d'un nouvel hydrate du nitrate de calcium=Ca (N O~3~)~2~
(H~2~ O)~2~ = $-beta
;
loop_
_publ_author_name                  'Leclaire, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    30
_journal_year                      1974
_journal_page_first                605
_journal_page_last                 607
_cell_length_a                     7.79(1)
_cell_length_b                     6.88(1)
_cell_length_c                     12.22(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.0(3)
_cell_angle_gamma                  90
_cell_volume                       654.9
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.03
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  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+   4 e 0.5 0.1227(27) 0.25 1.  0 d
  O1    O2-    8 f 0.2413(19) 0.3408(54) 0.2155(9) 1.  0 d
  O2    O2-    8 f 0.2532(21) 0.5931(72) 0.1089(13) 1.  0 d
  O3    O2-    8 f 0.4735(19) 0.391(7) 0.1204(11) 1.  0 d
  O4    O2-    8 f 0.4050(21) -0.0295(64) 0.08969(12) 1.  0 d
  N1    N5+    8 f 0.3215(23) 0.4510(72) 0.1452(13) 1.  0 d
  H1    H1+    8 f -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.092
_cod_database_code 1001023
_journal_paper_doi 10.1107/S0567740874003384