#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/52/1535281.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_1535281
loop_
_publ_author_name
'Meyer, G.'
'Klein, D.'
_publ_section_title
;
 Zwei neue Ammoniakate des Scandiumtrichlorides, Sc Cl3 (N H3) und Sc Cl3
 (N H3)2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1447
_journal_page_last               1450
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Cl3 H3 N Sc'
_chemical_name_systematic        '(Sc (N H3)) Cl3'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.39
_cell_angle_beta                 78.19
_cell_angle_gamma                79.81
_cell_formula_units_Z            4
_cell_length_a                   7.007
_cell_length_b                   9.171
_cell_length_c                   9.215
_cell_volume                     548.256
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Meyer_ZAACAB_2002_673.cif
_cod_data_source_block           H3Cl3N1Sc1
_cod_original_cell_volume        548.2563
_cod_original_formula_sum        'H3 Cl3 N1 Sc1'
_cod_database_code               1535281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
N2 N-3 0.701 0.7043 0.4574 1 0.0
H4 H+1 0.717 0.724 0.372 1 0.0
N1 N-3 0.2901 0.7884 1.0347 1 0.0
Cl3 Cl-1 0.10566 0.45545 1.16008 1 0.0
Sc2 Sc+3 0.08358 0.6952 0.93893 1 0.0
Sc1 Sc+3 0.40107 0.80745 0.54973 1 0.0
H2 H+1 0.279 0.77 1.13 1 0.0
Cl6 Cl-1 0.4133 1.04986 0.33314 1 0.0
Cl4 Cl-1 0.23278 0.68981 0.42373 1 0.0
H6 H+1 0.717 0.611 0.474 1 0.0
H5 H+1 0.799 0.701 0.495 1 0.0
H1 H+1 0.273 0.877 1.019 1 0.0
H3 H+1 0.413 0.772 0.996 1 0.0
Cl2 Cl-1 0.09111 0.9161 0.69965 1 0.0
Cl1 Cl-1 0.39863 0.58432 0.78756 1 0.0
Cl5 Cl-1 -0.20354 0.82007 1.06463 1 0.0
