#------------------------------------------------------------------------------ #$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/[Y~i~+\s(Y~i~)] _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)