data_1001000
_chemical_name_systematic          'CALCIUM NITRATE DIHYDRATE - $-alpha'
_chemical_formula_structural       'CA (N O3)2 (H2 O)2'
_chemical_formula_sum              'H4 Ca N2 O8'
_publ_section_title
;
Structure cristalline de l'hydrate Ca (N O~3~)$(2$(-(H~2~ O)~2~ $-alpha
;
loop_
_publ_author_name
  'Leclaire, A'
  'Mitschler, A'
  'Monier, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1496
_journal_page_last                 1499
_cell_length_a                     11.827(9)
_cell_length_b                     16.538(14)
_cell_length_c                     12.622(12)
_cell_angle_alpha                  90.(0)
_cell_angle_beta                   90.(0)
_cell_angle_gamma                  90.(0)
_cell_volume                       2468.8
_cell_formula_units_Z              16
_exptl_crystal_density_meas        2.14
_symmetry_space_group_name_H-M     'C c c a Z'
_symmetry_Int_Tables_number        68
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  'x,1/2+y,-z'
  '1/2+x,1/2+y,z'
  '-x,1/2+y,1/2+z'
  'x,-y,1/2+z'
  '1/2-x,-y,z'
  '1/2-x,1/2-y,-z'
  'x,1/2-y,1/2-z'
  '-x,y,1/2-z'
  '1/2+x,y,-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+   8 f 0.5 0.51059(11) 0.25 1.  0 d
  Ca2   Ca2+   8 e 0.27196(15) 0.25 0.25 1.  0 d
  O1    O2-   16 i 0.13048(51) 0.13275(35) 0.27624(40) 1.  0 d
  O2    O2-   16 i 0.02139(43) 0.12408(30) 0.41257(49) 1.  0 d
  O3    O2-   16 i 0.13076(48) 0.22657(32) 0.39081(52) 1.  0 d
  N1    N5+   16 i 0.0925(5) 0.15981(36) 0.36143(54) 1.  0 d
  O4    O2-   16 i 0.38141(55) 0.12587(38) 0.20372(41) 1.  0 d
  O5    O2-   16 i 0.27399(49) 0.12827(33) 0.06603(51) 1.  0 d
  O6    O2-   16 i 0.37308(56) 0.02063(33) 0.10241(51) 1.  0 d
  N2    N5+   16 i 0.34114(53) 0.0922(4) 0.12161(54) 1.  0 d
  O7    O2-   16 i 0.38771(48) 0.20739(32) 0.39638(50) 1.  2 d
  O8    O2-   16 i 0.36771(52) 0.03206(32) 0.3875(5) 1.  2 d
  H1    H1+   16 i 0.35937 0.22708 0.46641 0.5  0 d
  H2    H1+   16 i 0.46675 0.22846 0.3911 0.5  0 d
  H3    H1+   16 i 0.39037 0.01243 0.45937 0.5  0 d
  H4    H1+   16 i 0.37458 0.09228 0.38943 0.5  0 d
  H5    H1+   16 i 0.62616 0.2253 0.02908 0.5  0 d
  H6    H1+   16 i 0.61546 0.147 0.10102 0.5  0 d
  H7    H1+   16 i 0.61819 0.02242 0.03541 0.5  0 d
  H8    H1+   16 i 0.71489 0.02166 0.12253 0.5  0 d
_refine_ls_R_factor_all            0.084