#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9008175
loop_
_publ_author_name
'Ribar, B.'
'Nowacki, W.'
'Sljukic, M.'
'Scavnicar, S.'
'Gabela, F.'
_publ_section_title
;
 Die kristallstruktur von Zn(NO3)2*2H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              305
_journal_page_last               317
_journal_volume                  129
_journal_year                    1969
_chemical_formula_structural     Zn(NO3)2(H2O)2
_chemical_formula_sum            'H4 N2 O8 Zn'
_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                 91.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.754
_cell_length_b                   5.978
_cell_length_c                   8.557
_cell_volume                     294.291
_database_code_amcsd             0010691
_exptl_crystal_density_diffrn    2.544
_cod_original_formula_sum        'Zn N2 O8 H4'
_cod_database_code               9008175
_amcsd_formula_title             Zn(NO3)2(H2O)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn 0.03421 0.03295 0.03449 -0.00070 0.00175 -0.00026
N 0.04007 0.02100 0.02892 0.00714 0.00175 0.00207
O1 0.03907 0.03766 0.04635 0.00174 0.00100 0.00933
O2 0.02867 0.04562 0.03337 0.00801 0.01396 0.00959
O3 0.03337 0.04236 0.01780 -0.00244 0.00449 0.00570
Ow4 0.04024 0.03548 0.01891 -0.00505 -0.00224 -0.00233
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Zn 0.50000 0.00000 0.50000 0.03382 Zn 0
N 0.25570 0.34130 0.30320 0.03002 N 0
O1 0.07210 0.41650 0.24700 0.04104 O 0
O2 0.44140 0.36680 0.23860 0.03572 O 0
O3 0.24320 0.22500 0.42130 0.03116 O 0
Ow4 0.74570 0.24280 0.48840 0.03154 O 0
H1 0.67500 0.29500 0.39500 0.03166 H 0
H2 0.90000 0.24000 0.51000 0.03166 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:42:24+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010691
