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#$Date: 2025-08-18 17:02:58 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301777 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/52/16/1521646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1521646
loop_
_publ_author_name
'Naegele, A.'
'Meyer, H.J.'
'Glaser, J.'
'Gibson, K.'
_publ_section_title
;
 N H4 Ca Cl3, die reaktive Zwischenstufe in einer Synthese von Ca Cl2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1940
_journal_page_last               1943
_journal_volume                  625
_journal_year                    1999
_chemical_formula_sum            'Ca Cl3 H4 N'
_chemical_name_systematic        '(N H4) Ca Cl3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5115
_cell_length_b                   10.6775
_cell_length_c                   7.4468
_cell_volume                     597.263
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Naegele_ZAACAB_1999_837.cif
_cod_data_source_block           H4Ca1Cl3N1
_cod_original_cell_volume        597.2634
_cod_original_formula_sum        'H4 Ca1 Cl3 N1'
_cod_database_code               1521646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
_atom_site_attached_hydrogens
N1 N-3 0.034 0.75 0.508 1 0.0 4
Cl2 Cl-1 0.4832 0.75 0.434 1 0.0 0
Cl1 Cl-1 0.2966 0.5328 0.7965 1 0.0 0
Ca1 Ca+2 0.5 0.5 0.5 1 0.0 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045797
