High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape
Sowa, Heidrun; Ahsbahs, Hans; Journal of Applied Crystallography 39 (2006) 169–175; doi:10.1107/S0021889805042457

data_2300113
_publ_section_title
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 High-pressure X-ray investigation of zincite ZnO single crystals using
 diamond anvils with an improved shape
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_journal_coeditor_code           KO5022
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              169
_journal_page_last               175
_journal_paper_doi               10.1107/S0021889805042457
_journal_volume                  39
_journal_year                    2006
_chemical_formula_sum            'O Zn'
_chemical_formula_weight         81.37
_chemical_melting_point          2521
_chemical_name_common            zinc_oxide
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.2342(2)
_cell_length_b                   3.2342(2)
_cell_length_c                   5.1772(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      7.9
_cell_volume                     46.899(5)
_computing_cell_refinement       'Ralph & Finger, J. Appl. Cryst. 15 (1982)537'
_computing_data_collection       'STOE DIF 4, vers. 6.2.D, mod. by A. Kutoglu'
_computing_data_reduction        'Kutoglu, CRYMIS, Univ. of Marburg, 1995'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            162
_diffrn_reflns_theta_max         34.74
_diffrn_reflns_theta_min         7.29
_diffrn_standards_interval_time  3_h
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    25.129
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.762
_exptl_crystal_description       'rectangular piece'
_exptl_crystal_F_000             76
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.855
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_coef       0.85(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.364
_refine_ls_goodness_of_fit_obs   1.364
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         55
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_restrained_S_obs      1.364
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_obs          0.0163
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0404
_refine_ls_wR_factor_obs         0.0404
_reflns_number_observed          55
_reflns_number_total             55
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ko5022.cif
_cod_data_source_block           zno22
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '2521_K' was changed to '2521' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '2521_K' was changed to '2521' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2300113