#------------------------------------------------------------------------------ #$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201980 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/01/2300116.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_2300116 loop_ _publ_author_name 'Sowa, Heidrun' 'Ahsbahs, Hans' _publ_section_title ; High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape ; _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 _chemical_name_systematic ; ? ; _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 3.1950(3) _cell_length_b 3.1950(3) _cell_length_c 5.1027(4) _cell_measurement_reflns_used 16 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 40.3 _cell_measurement_theta_min 8.0 _cell_volume 45.110(7) _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 0.0333 _diffrn_reflns_av_sigmaI/netI 0.0181 _diffrn_reflns_limit_h_max 2 _diffrn_reflns_limit_h_min -2 _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 164 _diffrn_reflns_theta_max 34.87 _diffrn_reflns_theta_min 7.38 _diffrn_standards_interval_time 3_h _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 26.125 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.991 _exptl_crystal_description 'rectangular piece' _exptl_crystal_F_000 76 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.507 _refine_diff_density_min -0.397 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.09(10) _refine_ls_extinction_coef 0.29(3) _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 1.194 _refine_ls_goodness_of_fit_obs 1.194 _refine_ls_matrix_type full _refine_ls_number_parameters 7 _refine_ls_number_reflns 59 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.194 _refine_ls_restrained_S_obs 1.194 _refine_ls_R_factor_all 0.0140 _refine_ls_R_factor_obs 0.0140 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0325 _refine_ls_wR_factor_obs 0.0325 _reflns_number_observed 59 _reflns_number_total 59 _reflns_observed_criterion >2sigma(I) _cod_data_source_file ko5022.cif _cod_data_source_block zno87 _cod_depositor_comments ; 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^)+(0.0206P)^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^)+(0.0206P)^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 ; _cod_database_code 2300116 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn 0.0069(3) 0.0069(3) 0.0066(3) 0.0035(2) 0.000 0.000 O 0.007(2) 0.007(2) 0.008(2) 0.0037(8) 0.000 0.000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group Zn Zn 0.3333 0.6667 0.0000 0.0068(3) Uani d S 1 . O O 0.3333 0.6667 0.3813(9) 0.0076(10) Uani d S 1 . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 _geom_angle_publ_flag O Zn O 4_564 4_674 110.73(12) ? O Zn O 4_564 4_664 110.73(12) ? O Zn O 4_674 4_664 110.73(12) ? O Zn O 4_564 . 108.18(13) ? O Zn O 4_674 . 108.18(13) ? O Zn O 4_664 . 108.18(13) ? O Zn Zn 4_564 4_564 35.95(13) ? O Zn Zn 4_674 4_564 91.46(11) ? O Zn Zn 4_664 4_564 91.46(11) ? O Zn Zn . 4_564 144.133(3) ? O Zn Zn 4_564 4_675 122.09(10) ? O Zn Zn 4_674 4_675 72.31(13) ? O Zn Zn 4_664 4_675 122.08(10) ? O Zn Zn . 4_675 35.867(3) ? Zn Zn Zn 4_564 4_675 145.932(3) ? O Zn Zn 4_564 4_565 72.31(13) ? O Zn Zn 4_674 4_565 122.09(10) ? O Zn Zn 4_664 4_565 122.08(10) ? O Zn Zn . 4_565 35.867(3) ? Zn Zn Zn 4_564 4_565 108.266(7) ? Zn Zn Zn 4_675 4_565 60.983(5) ? O Zn Zn 4_564 4_674 91.46(11) ? O Zn Zn 4_674 4_674 35.95(13) ? O Zn Zn 4_664 4_674 91.46(11) ? O Zn Zn . 4_674 144.133(3) ? Zn Zn Zn 4_564 4_674 60.983(5) ? Zn Zn Zn 4_675 4_674 108.266(7) ? Zn Zn Zn 4_565 4_674 145.932(3) ? O Zn Zn 4_564 4_665 122.08(10) ? O Zn Zn 4_674 4_665 122.08(10) ? O Zn Zn 4_664 4_665 72.31(13) ? O Zn Zn . 4_665 35.868(3) ? Zn Zn Zn 4_564 4_665 145.930(3) ? Zn Zn Zn 4_675 4_665 60.983(5) ? Zn Zn Zn 4_565 4_665 60.983(5) ? Zn Zn Zn 4_674 4_665 145.930(3) ? O Zn Zn 4_564 4_664 91.46(11) ? O Zn Zn 4_674 4_664 91.46(11) ? O Zn Zn 4_664 4_664 35.95(13) ? O Zn Zn . 4_664 144.132(3) ? Zn Zn Zn 4_564 4_664 60.983(5) ? Zn Zn Zn 4_675 4_664 145.930(3) ? Zn Zn Zn 4_565 4_664 145.930(3) ? Zn Zn Zn 4_674 4_664 60.983(5) ? Zn Zn Zn 4_665 4_664 108.265(7) ? Zn O Zn 4_675 4_565 110.73(12) ? Zn O Zn 4_675 4_665 110.73(12) ? Zn O Zn 4_565 4_665 110.73(12) ? Zn O Zn 4_675 . 108.18(13) ? Zn O Zn 4_565 . 108.18(13) ? Zn O Zn 4_665 . 108.18(13) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn O 4_564 1.9415(14) ? Zn O 4_674 1.9415(14) ? Zn O 4_664 1.9416(14) ? Zn O . 1.946(4) ? Zn Zn 4_564 3.1483(2) ? Zn Zn 4_675 3.1483(2) ? Zn Zn 4_565 3.1483(2) ? Zn Zn 4_674 3.1483(2) ? Zn Zn 4_665 3.1484(2) ? Zn Zn 4_664 3.1484(2) ? O Zn 4_675 1.9415(14) ? O Zn 4_565 1.9415(14) ? O Zn 4_665 1.9416(14) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 2277402