#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300294.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_2300294
loop_
_publ_author_name
'Kremenović, Aleksandar'
'Antić, Bratislav'
'Vučinić-Vasić, Milica'
'Colomban, Philippe'
'Jovalekić, Čedomir'
'Bibić, Nataša'
'Kahlenberg, Volker'
'Leoni, Matteo'
_publ_section_title
;
 Temperature-induced structure and microstructure evolution of
 nanostructured Ni~0.9~Zn~0.1~O
;
_journal_coeditor_code           CG5128
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              699
_journal_page_last               709
_journal_paper_doi               10.1107/S0021889810019163
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'Ni0.9 O Zn0.1'
_chemical_formula_weight         75.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   2.96070(1)
_cell_length_b                   2.96070(1)
_cell_length_c                   7.25817(7)
_cell_measurement_temperature    293
_cell_volume                     55.0994(6)
_computing_structure_refinement  FULLPROF
_diffrn_measurement_device_type  'STOE Stadi MP transmission'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_pd_block_diffractogram_id       Ni09Zn01O-950C-3h_R-3m
_pd_char_colour                  grey
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.025005
_pd_meas_2theta_range_max        129.97501
_pd_meas_2theta_range_min        3.15000
_pd_meas_number_of_points        5074
_pd_proc_2theta_range_inc        0.025005
_pd_proc_2theta_range_max        129.9750
_pd_proc_2theta_range_min        3.1500
_pd_proc_ls_pref_orient_corr
;
?
;
_pd_proc_ls_prof_R_factor        3.0280
_pd_proc_ls_prof_wR_expected     2.4848
_pd_proc_ls_prof_wR_factor       4.0512
_pd_proc_wavelength              1.540530
_pd_spec_mounting
;
?
;
_refine_ls_number_parameters     7
_refine_ls_number_reflns         19
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.9732
_refine_ls_shift/su_max          0.05
_cod_data_source_file            cg5128.cif
_cod_data_source_block           NiZnO_R-3m_950
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_database_code               2300294
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       14.9143
_pd_proc_ls_prof_cwr_factor      10.0373
_pd_proc_ls_prof_cwr_expected    6.1564
_pd_proc_ls_prof_chi2            2.6582
_pd_proc_ls_prof_echi2           2.9698
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
y+2/3,x+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
y+1/3,x+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ni1 0.00000 0.00000 0.00000 0.0137(3) 0.90000 Uiso Ni
Zn1 0.00000 0.00000 0.00000 0.0137(3) 0.10000 Uiso Zn
O1 0.00000 0.00000 0.50000 0.0157(5) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ni 12.83760 3.87850 7.29200 0.25650 4.44380 12.17630 2.38000 66.34210 1.03410
-2.95600 0.50900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.09411 13_444 ?
Ni1 O1 2.09411 13_454 ?
Ni1 O1 2.09411 13_554 ?
Ni1 O1 2.09411 25_444 ?
Ni1 O1 2.09411 25_544 ?
Ni1 O1 2.09411 25_554 ?
Zn1 O1 2.09411 13_444 ?
Zn1 O1 2.09411 13_454 ?
Zn1 O1 2.09411 13_554 ?
Zn1 O1 2.09411 25_444 ?
Zn1 O1 2.09411 25_544 ?
Zn1 O1 2.09411 25_554 ?
O1 Ni1 2.09411 13_445 ?
O1 Ni1 2.09411 13_455 ?
O1 Ni1 2.09411 13_555 ?
O1 Ni1 2.09411 25_445 ?
O1 Ni1 2.09411 25_545 ?
O1 Ni1 2.09411 25_555 ?
O1 Zn1 2.09411 13_445 ?
O1 Zn1 2.09411 13_455 ?
O1 Zn1 2.09411 13_555 ?
O1 Zn1 2.09411 25_445 ?
O1 Zn1 2.09411 25_545 ?
O1 Zn1 2.09411 25_555 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
