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#$Date: 2017-08-29 12:41:13 +0300 (Tue, 29 Aug 2017) $
#$Revision: 199986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300450.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_2300450
loop_
_publ_author_name
'Schreyer, Martin'
'Guo, Liangfeng'
'Thirunahari, Satyanarayana'
'Gao, Feng'
'Garland, Marc'
_publ_section_title
;
 Simultaneous determination of several crystal structures from powder
 mixtures: the combination of powder X-ray diffraction, band-target
 entropy minimization and Rietveld methods
;
_journal_coeditor_code           to5064
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              659
_journal_page_last               667
_journal_paper_doi               10.1107/S1600576714003379
_journal_volume                  47
_journal_year                    2014
_chemical_formula_analytical     'Zn O'
_chemical_formula_iupac          'Zn O'
_chemical_formula_moiety         'O Zn'
_chemical_formula_structural     'O Zn'
_chemical_formula_sum            'O Zn'
_chemical_formula_weight         81.39
_chemical_name_mineral           zincite
_chemical_name_systematic        'zinc oxide'
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.249308(18)
_cell_length_b                   3.249308(18)
_cell_length_c                   5.205709(38)
_cell_measurement_temperature    298
_cell_volume                     47.5984(5)
_computing_cell_refinement       'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_data_collection       unknown
_computing_data_reduction        'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_molecular_graphics    'Diamond 3.1f'
_computing_publication_material  CSD
_computing_structure_refinement  'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_structure_solution    'Topas v4.2 (Bruker AXS GmbH, 2009)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Proportional Counter'
_diffrn_detector_type            'gas filled point detector'
_diffrn_measurement_device_type  'Philips 3020'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    27.707
_exptl_crystal_density_diffrn    5.67848
_exptl_crystal_F_000             76
_pd_block_diffractogram_id       zno_profile
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        150
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        7250
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        150
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function  'Chebychev of order 3, plus 1/x'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_prof_R_factor        0.079
_pd_proc_ls_prof_wR_expected     0.337
_pd_proc_ls_prof_wR_factor       0.149
_pd_proc_wavelength              1.541802
_refine_ls_goodness_of_fit_all   0.44
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.018
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            to5064sup1.cif
_cod_data_source_block           ZnO_BTEM
_cod_original_cell_volume        47.59840(62)
_cod_database_code               2300450
_cod_database_fobs_code          2300450
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -y,-x,z
8 -x+y,y,z
9 x,x-y,z
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Zn Zn 2 0.3333333 0.6666667 0.5 1 0.00623(16)
O O 2 0.6666667 0.3333333 0.37901(56) 1 0.00582(75)
loop_
_atom_type_symbol
_atom_type_scat_source
Zn 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
O 'D. Waasmaier & A. Kirfel. Acta Cryst. (1995). A51, 416-413'
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_3
_geom_angle
O Zn O 1_455 . 110.37(6)
O Zn O 1_455 1_565 110.37(6)
O Zn O 1_455 4_665 108.56(9)
O Zn O . 1_565 110.37(6)
O Zn O . 4_665 108.56(9)
O Zn O 1_565 4_665 108.56(9)
Zn O Zn 1_545 . 110.37(8)
Zn O Zn 1_545 1_655 110.37(8)
Zn O Zn 1_545 4_664 108.56(9)
Zn O Zn . 1_655 110.37(8)
Zn O Zn . 4_664 108.56(9)
Zn O Zn 1_655 4_664 108.56(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn O 1_455 1.9789(10)
Zn O . 1.9789(10)
Zn O 1_565 1.9789(10)
Zn O 4_665 1.973(3)
