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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/2/31/06/2310642.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_2310642
loop_
_publ_author_name
'Nardelli, M.'
'Fava, G.'
'Giraldi, G.'
_publ_section_title
;
 The crystal and molecular structure of bis-biuret-zinc chloride
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              343
_journal_page_last               352
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'C4 H10 Cl2 N6 O4 Zn'
_chemical_name_systematic        '(Zn (C2 H5 N3 O2)2) Cl2'
_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                 124.7
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.02
_cell_length_b                   7.26
_cell_length_c                   11.54
_cell_volume                     552.414
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Nardelli_ACCRA9_1963_1907.cif
_cod_data_source_block           C4H10Cl2N6O4Zn1
_cod_original_cell_volume        552.4141
_cod_original_formula_sum        'C4 H10 Cl2 N6 O4 Zn1'
_cod_database_code               2310642
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
H4 H+1 0.241 -0.071 0.397 1 0.0
Cl1 Cl-1 0.3271 -0.0538 0.2391 1 0.0
C2 C+4 0.1603 0.1655 0.4491 1 0.0
Zn1 Zn+2 0 0 0 1 0.0
H2 H+1 0.397 0.419 0.29 1 0.0
H5 H+1 0.307 0.193 0.351 1 0.0
H3 H+1 0.118 -0.1 0.486 1 0.0
O1 O-2 0.1499 0.5602 0.4088 1 0.0
N2 N-3 0.3275 0.5121 0.3187 1 0.0
O2 O-2 0.0789 0.2336 0.5042 1 0.0
N1 N-3 0.2368 0.2667 0.3896 1 0.0
C1 C+4 0.232 0.4511 0.375 1 0.0
H1 H+1 0.333 0.652 0.303 1 0.0
N3 N-3 0.1761 -0.0147 0.4448 1 0.0
