#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009421.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_9009421
loop_
_publ_author_name
'Hibbs, D. E.'
'Leverett, P.'
'Williams, P. A.'
_publ_section_title
;
 Buttgenbachite from Bisbee, Arizona, USA: A single-crystal X-ray study
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              225
_journal_page_last               240
_journal_volume                  2002
_journal_year                    2002
_chemical_compound_source        'Bisbee, Arizona, USA'
_chemical_formula_sum            'Cl4 Cu18 H57 N0.5 O37.2'
_chemical_name_mineral           Buttgenbachite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.739
_cell_length_b                   15.739
_cell_length_c                   9.127
_cell_volume                     1958.001
_database_code_amcsd             0014920
_exptl_crystal_density_diffrn    3.299
_cod_original_formula_sum        'Cu18 Cl4 O37.2 N.5 H57'
_cod_database_code               9009421
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.50000 0.00000 0.00000 1.00000 0.01100 Cu 0
Cu2 0.20140 0.00000 0.00000 1.00000 0.01100 Cu 0
Cu3 0.33570 0.16785 0.75000 1.00000 0.01000 Cu 0
Cu4 0.35860 0.01650 0.25000 1.00000 0.01000 Cu 0
Cl1 0.27680 0.13840 0.25000 1.00000 0.01400 Cl 0
Cl3 0.00000 0.00000 0.00000 0.50000 0.01500 Cl 0
O-H1 0.45010 0.36990 0.09120 1.00000 0.01200 O 1
O-H2 0.07530 -0.07530 0.09910 1.00000 0.02100 O 1
O-H3 0.67370 0.74410 0.10970 1.00000 0.01200 O 1
O-H4 0.44230 0.55770 0.25000 1.00000 0.00900 O 1
N1 0.66667 0.33333 0.25000 0.50000 0.01300 N 0
Cl2 0.66667 0.33333 0.25000 0.50000 0.01300 Cl 0
O1 0.62160 0.37840 0.25000 1.00000 0.01100 O 0
Wat 0.51000 0.25520 0.80700 0.10000 0.01100 O 2
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
;
2023-05-21T08:53:26+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
;
2024-08-02T12:21:19+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014920
