#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001743.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_1001743
_chemical_name_systematic          'Calcium nitrate tetrahydrate'
_chemical_name_mineral             'Nitrocalcite'
_chemical_formula_structural       'Ca (N O3)2 (H2 O)4'
_chemical_formula_sum            'Ca H8 N2 O10'
_[local]_cod_chemical_formula_sum_orig 'H8 Ca N2 O10'
_publ_section_title
;
Structure cristalline du nitrate de calcium tetrahydrate
;
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    271
_journal_year                      1970
_journal_page_first                1555
_journal_page_last                 1557
_cell_length_a                     6.268(6)
_cell_length_b                     9.116(9)
_cell_length_c                     14.83(1)
_cell_angle_alpha                  90
_cell_angle_beta                   106.50(33)
_cell_angle_gamma                  90
_cell_volume                       812.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.88
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  N5+    5.000
  O2-   -2.000
  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 0.3277(4) 0.4102(2) 0.3670(1) 1.  0 d
  N1    N5+    4 e 0.0726(16) 0.3716(9) 0.1684(7) 1.  0 d
  N2    N5+    4 e 0.4800(15) 0.7334(8) 0.4053(6) 1.  0 d
  O1    O2-    4 e 0.0601(14) 0.4844(7) 0.2171(5) 1.  0 d
  O2    O2-    4 e 0.1897(14) 0.2686(7) 0.2121(5) 1.  0 d
  O3    O2-    4 e -0.0237(14) 0.3655(8) 0.0846(5) 1.  0 d
  O4    O2-    4 e 0.5418(12) 0.6210(6) 0.4585(5) 1.  0 d
  O5    O2-    4 e 0.5507(14) 0.8544(7) 0.4342(5) 1.  0 d
  O6    O2-    4 e 0.3509(13) 0.7117(7) 0.3269(5) 1.  0 d
  O7    O2-    4 e 0.6005(12) 0.4634(7) 0.2813(5) 1.  2 d
  O8    O2-    4 e 0.0365(13) 0.5368(7) 0.4161(5) 1.  2 d
  O9    O2-    4 e 0.0808(13) 0.2205(7) 0.3984(5) 1.  2 d
  O10   O2-    4 e 0.5788(15) 0.1966(8) 0.3859(6) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.051