#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011168.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_9011168
loop_
_publ_author_name
'Catti, M.'
'Franchini-Angela M'
_publ_section_title
;Hydrogen bonding in the crystalline state. Structure of Mg3(NH4)2(HPO4)4*8H2O
 (hannayite), and crystal-chemical relationships with schertelite and struvite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2842
_journal_page_last               2848
_journal_paper_doi               10.1107/S056774087600900X
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H28 Mg3 N2 O24 P4'
_chemical_name_mineral           Hannayite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.87
_cell_angle_beta                 96.97
_cell_angle_gamma                104.74
_cell_formula_units_Z            1
_cell_length_a                   10.728
_cell_length_b                   7.670
_cell_length_c                   6.702
_cell_volume                     521.225
_database_code_amcsd             0009576
_exptl_crystal_density_diffrn    2.029
_cod_original_formula_sum        'N2 H28 Mg3 P4 O24'
_cod_database_code               9011168
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
N 0.20940 0.52660 0.31440 ? N 0
H11 0.14700 0.56900 0.34000 0.01773 H 0
H12 0.22600 0.46200 0.41700 0.01013 H 0
H13 0.18200 0.44700 0.19400 0.00760 H 0
H14 0.27800 0.62000 0.31300 0.03040 H 0
Mg1 0.00000 0.00000 0.00000 ? Mg 0
Mg2 0.40280 0.24050 0.66220 ? Mg 0
P1 0.12828 0.33408 0.75136 ? P 0
P2 0.52884 0.69239 0.79383 ? P 0
O1 -0.00670 0.29610 0.62750 ? O 0
O2 0.12720 0.22820 0.92990 ? O 0
O3 0.22920 0.30250 0.62060 ? O 0
O-h4 0.17230 0.54550 0.85220 ? O 0
O-h5 0.62330 0.77020 0.01070 ? O 0
O6 0.59280 0.80570 0.64410 ? O 0
O7 0.51840 0.49260 0.73770 ? O 0
O8 0.40210 0.73630 0.83480 ? O 0
Ow1 0.05500 -0.17700 0.77610 ? O 0
Ow2 0.14760 -0.02900 0.20310 ? O 0
Ow3 0.29910 -0.03890 0.62550 ? O 0
Ow4 0.57370 0.16050 0.74950 ? O 0
H1 0.24800 0.58700 0.84000 0.01267 H 0
H2 0.70500 0.77900 0.00500 0.01140 H 0
H3 0.02700 -0.22800 0.64400 0.00887 H 0
H4 0.09100 -0.25800 0.81600 0.02786 H 0
H5 0.22500 0.05300 0.26700 0.01140 H 0
H6 0.11900 -0.10400 0.28600 0.00253 H 0
H7 0.23100 -0.04900 0.67600 0.00887 H 0
H8 0.33900 -0.10700 0.68600 0.00760 H 0
H9 0.58900 0.18200 0.87600 0.00507 H 0
H10 0.57900 0.05700 0.71000 0.00253 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
;
2023-05-18T08:43:51+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:39+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh4' -> 'O-h4'
'Oh5' -> 'O-h5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009576
