data_1001741
_chemical_name_systematic          'Calcium nitrate tetrahydrate - $-alpha'
_chemical_name_mineral             'Nitrocalcite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Ca (N O3)2 (H2 O)4'
_chemical_formula_sum              'H8 Ca N2 O10'
_publ_section_title
;
Liaisons hydrogene dans les cristaux de Ca (N O3)2 . 4 H2 O - $-alpha
;
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1861
_journal_page_last                 1866
_cell_length_a                     6.2786(7)
_cell_length_b                     9.1551(5)
_cell_length_c                     14.8999(12)
_cell_angle_alpha                  90
_cell_angle_beta                   106.22(1)
_cell_angle_gamma                  90
_cell_volume                       822.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.9
_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 0.32775(4) 0.41024(3) 0.36704(2) 1.  0 d
  N1    N5+    4 e 0.07615(18) 0.37196(13) 0.16956(8) 1.  0 d
  N2    N5+    4 e 0.48048(17) 0.73285(12) 0.40676(7) 1.  0 d
  O1    O2-    4 e 0.05757(19) 0.48374(12) 0.21718(7) 1.  0 d
  O2    O2-    4 e 0.18733(19) 0.26869(11) 0.21202(8) 1.  0 d
  O3    O2-    4 e -0.02525(20) 0.36516(15) 0.08576(7) 1.  0 d
  O4    O2-    4 e 0.54009(18) 0.62111(10) 0.45857(7) 1.  0 d
  O5    O2-    4 e 0.5490(2) 0.85477(11) 0.43477(8) 1.  0 d
  O6    O2-    4 e 0.35068(17) 0.71221(12) 0.32758(6) 1.  0 d
  O7    O2-    4 e 0.59973(18) 0.46279(12) 0.28249(8) 1.  0 d
  O8    O2-    4 e 0.03795(18) 0.53620(11) 0.41525(7) 1.  0 d
  O9    O2-    4 e 0.08003(21) 0.22224(12) 0.39698(8) 1.  0 d
  O10   O2-    4 e 0.57447(24) 0.19691(15) 0.38527(10) 1.  0 d
  H1    H1+    4 e 0.6203(41) 0.3934(30) 0.2512(17) 1.  0 d
  H2    H1+    4 e 0.5884(41) 0.5413(30) 0.2489(18) 1.  0 d
  H3    H1+    4 e 0.0252(42) 0.6130(29) 0.4109(18) 1.  0 d
  H4    H1+    4 e 0.0745(83) 0.5148(62) 0.4697(36) 0.5  0 d
  H5    H1+    4 e -0.1226(82) 0.5006(59) 0.3575(35) 0.5  0 d
  H6    H1+    4 e 0.0765(41) 0.1437(29) 0.3661(18) 1.  0 d
  H7    H1+    4 e 0.1411(41) 0.1855(29) 0.4506(18) 1.  0 d
  H8    H1+    4 e 0.5789(42) 0.1456(29) 0.4220(17) 1.  0 d
  H9    H1+    4 e 0.7103(41) 0.2093(30) 0.3861(17) 1.  0 d
_refine_ls_R_factor_all            0.028