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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101233
loop_
_publ_author_name
'Harding, M. M.'
'Kariuki, B. M.'
'Cernik, R.'
'Cressey, G.'
_publ_section_title
;
 The structure of aurichalcite, (Cu,Zn)~5~(OH)~6~(CO~3~)~2~, determined
 from a microcrystal
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              673
_journal_page_last               676
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 H6 Cu O12 Zn3'
_chemical_formula_sum            'C2 H6 Cu O12 Zn3'
_chemical_formula_weight         545
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.04(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.82(2)
_cell_length_b                   6.419(3)
_cell_length_c                   5.29(3)
_cell_volume                     461(3)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.886(5)
_exptl_absorpt_coefficient_mu    22.7
_exptl_crystal_density_diffrn    3.93
_[local]_cod_data_source_file    mu0314.cif
_[local]_cod_data_source_block   mu0314a
_[local]_cod_cif_authors_sg_Hall '-P 2y1'
_cod_database_code               2101233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,-y,-z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .2371(3) .7500 .9282(12) .009(2)
Cu(2) .2478(2) .4972(3) .4206(7) .0090(10)
Cu(3) .1242(3) .2500 .8655(11) .009(2)
Cu(4) .3913(3) .2500 .8839(12) .009(2)
O(1) .3115(16) .7500 .299(5) .006(5)
O(2) .3282(12) .9827(19) .761(4) .004(3)
O(3) .1804(17) .2500 .545(5) .007(5)
O(4) .1617(14) .001(2) 1.071(5) .012(4)
C(1) .445(2) .2500 .365(9) .000(6)
O(11) .352(2) .2500 .298(6) .018(6)
O(12) .486(2) .2500 .609(7) .040(6)
O(13) .5009(18) .2500 .196(6) .011(6)
C(2) .054(2) .7500 .514(8) .000(7)
O(21) .1521(18) .7500 .592(2) .008(5)
O(22) .0183(16) .7500 .274(5) .007(5)
O(23) .006(2) .7500 .699(9) .022(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(21) 1.94(3) yes
Cu(1) O(1) 2.03(3) yes
Cu(1) O(4) 2.13(2) yes
Cu(1) O(4) 2.13(2) yes
Cu(1) O(2) 2.24(2) yes
Cu(1) O(2) 2.24(2) yes
Cu(1) Cu(2) 3.048(14) yes
Cu(2) O(2) 1.93(2) yes
Cu(2) O(4) 2.00(2) yes
Cu(2) O(1) 2.01(2) yes
Cu(2) O(3) 2.01(2) yes
Cu(2) O(11) 2.31(2) yes
Cu(2) O(21) 2.38(2) yes
Cu(3) O(4) 1.95(2) yes
Cu(3) O(4) 1.95(2) yes
Cu(3) O(22) 1.97(2) yes
Cu(3) O(3) 2.00(3) yes
Cu(4) O(2) 1.978(14) yes
Cu(4) O(13) 2.02(3) yes
Cu(4) O(12) 2.14(3) yes
Cu(4) O(11) 2.36(4) yes
C(1) O(11) 1.27(4) yes
C(1) O(13) 1.29(5) yes
C(1) O(12) 1.31(6) yes
C(2) O(22) 1.27(5) yes
C(2) O(23) 1.28(6) yes
C(2) O(21) 1.34(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(21) Cu(1) O(1) 173.2(10) yes
O(4) Cu(1) O(2) 172.7(6) yes
O(2) Cu(2) O(4) 175.6(7) yes
O(1) Cu(2) O(3) 178.1(8) yes
O(11) Cu(2) O(21) 173.8(11) yes
O(4) Cu(3) O(4) 110.4(13) yes
O(4) Cu(3) O(22) 110.4(7) yes
O(4) Cu(3) O(3) 111.7(8) yes
O(22) Cu(3) O(3) 101.9(11) yes
O(2) Cu(4) O(2) 120.4(11) yes
O(2) Cu(4) O(13) 119.0(6) yes
O(13) Cu(4) O(11) 60.7(11) yes
O(12) Cu(4) O(11) 156.2(10) yes
_journal_paper_doi 10.1107/S0108768194007470