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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/73/2107382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107382
loop_
_publ_author_name
'Lebioda, L.'
_publ_section_title
;
 Calcium Nitrate Tetraurea
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1583
_journal_page_last               1586
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'C4 H16 Ca N10 O10'
_chemical_name_systematic        'Ca (N O3)2 (N H2 C O N H2)4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.51
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.246
_cell_length_b                   12.688
_cell_length_c                   7.684
_cell_volume                     826.607
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Lebioda_ACBCAR_1977_1741.cif
_cod_data_source_block           C4H16Ca1N10O10
_cod_original_cell_volume        826.6073
_cod_original_formula_sum        'C4 H16 Ca1 N10 O10'
_cod_database_code               2107382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N3 N-3 0.2208 0.4722 1.0369 1 0.0
N5 N-3 0.3963 0.6426 0.8238 1 0.0
N4 N-3 0.2543 0.7905 0.8263 1 0.0
O4 O-2 0.0571 0.3946 0.764 1 0.0
H2 H+1 0.048 0.249 0.967 1 0.0
H4 H+1 0.231 0.535 0.963 1 0.0
H7 H+1 0.496 0.681 0.899 1 0.0
O5 O-2 0.1311 0.6422 0.6796 1 0.0
C1 C+4 0.1295 0.392 0.9412 1 0.0
H8 H+1 0.398 0.568 0.784 1 0.0
O3 O-2 0.4245 0.4177 0.7018 1 0.0
H5 H+1 0.354 0.829 0.901 1 0.0
H1 H+1 0.174 0.307 1.182 1 0.0
H6 H+1 0.15 0.826 0.788 1 0.0
O2 O-2 0.3975 0.3405 0.446 1 0.0
C2 C+4 0.2567 0.6907 0.7732 1 0.0
N1 N+5 0.3511 0.4039 0.5336 1 0.0
O1 O-2 0.2236 0.451 0.4438 1 0.0
H3 H+1 0.279 0.47 1.178 1 0.0
Ca1 Ca+2 0 0.5 0.5 1 0.0
N2 N-3 0.1162 0.3092 1.0408 1 0.0
