#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300283.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_2300283 loop_ _publ_author_name 'Shian, Samuel' 'Sandhage, Kenneth H.' _publ_section_title ; Hexagonal and cubic TiOF~2~ ; _journal_coeditor_code CE5082 _journal_issue 4 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 757 _journal_page_last 761 _journal_volume 43 _journal_year 2010 _chemical_formula_sum 'F2 O Ti' _chemical_formula_weight 101.86 _chemical_name_systematic 'Titanium oxydifluoride' _space_group_IT_number 167 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.3325(1) _cell_length_b 5.3325(1) _cell_length_c 13.2321(4) _cell_volume 325.853(13) _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'PANalytical Alpha1' _diffrn_radiation_monochromator 'Johansson monochromator' _diffrn_radiation_type CuK\a~1~ _diffrn_radiation_wavelength 1.54060 _exptl_crystal_density_diffrn 3.114 _pd_meas_2theta_range_inc 0.01700000 _pd_meas_2theta_range_max 139.98636278 _pd_meas_2theta_range_min 17.00835609 _refine_ls_goodness_of_fit_ref 1.64 _refine_ls_R_factor_gt 9.70 _refine_ls_wR_factor_ref 12.64 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 15 _reflns_limit_l_min 0 _reflns_number_observed 77 _[local]_cod_data_source_file ce5082.cif _[local]_cod_data_source_block TiOF2 _[local]_cod_cif_authors_sg_H-M R-3c _[local]_cod_chemical_formula_sum_orig 'Ti F2 O' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' 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_cell_volume 325.86(1) _cod_database_code 2300283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z+1/2' 2 '-x, -x+y, -z+1/2' 3 'y, x, -z+1/2' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z+1/2' 8 'x, x-y, z+1/2' 9 '-y, -x, z+1/2' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y+2/3, -y+1/3, -z+5/6' 14 'x-y+1/3, -y+2/3, -z+1/6' 15 '-x+2/3, -x+y+1/3, -z+5/6' 16 '-x+1/3, -x+y+2/3, -z+1/6' 17 'y+2/3, x+1/3, -z+5/6' 18 'y+1/3, x+2/3, -z+1/6' 19 'x-y+2/3, x+1/3, -z+1/3' 20 'x-y+1/3, x+2/3, -z+2/3' 21 'y+2/3, -x+y+1/3, -z+1/3' 22 'y+1/3, -x+y+2/3, -z+2/3' 23 '-x+2/3, -y+1/3, -z+1/3' 24 '-x+1/3, -y+2/3, -z+2/3' 25 '-x+y+2/3, y+1/3, z+5/6' 26 '-x+y+1/3, y+2/3, z+1/6' 27 'x+2/3, x-y+1/3, z+5/6' 28 'x+1/3, x-y+2/3, z+1/6' 29 '-y+2/3, -x+1/3, z+5/6' 30 '-y+1/3, -x+2/3, z+1/6' 31 '-x+y+2/3, -x+1/3, z+1/3' 32 '-x+y+1/3, -x+2/3, z+2/3' 33 '-y+2/3, x-y+1/3, z+1/3' 34 '-y+1/3, x-y+2/3, z+2/3' 35 'x+2/3, y+1/3, z+1/3' 36 'x+1/3, y+2/3, z+2/3' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 loop_ _atom_site_label _atom_site_type_symbol _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_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag Ti Ti 0.000000 0.000000 0.000000 0.010492 Uiso 1.000000 6 b d F F 0.5486(5) 0.000000 0.250000 0.000000 Uiso 0.666667 18 e d O O 0.5486(5) 0.000000 0.250000 0.000762 Uiso 0.333333 18 e d loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle F Ti F 90.04(6) F Ti F 89.96(7) F Ti F 89.96(6) F Ti F 180.0(2) F Ti F 90.04(7) F Ti F 90.0(1) F Ti F 180.0(4) F Ti F 89.96(6) F Ti F 90.0(1) F Ti F 90.0(1) F Ti F 90.04(7) F Ti F 180.0(1) F Ti F 90.04(6) F Ti F 90.0(1) F Ti F 89.96(7) F F Ti 44.98(3) F F F 101.61(8) F F F 100.91(7) F F F 50.43(3) F F Ti 143.3(1) F F F 59.98(3) F F F 90.00(7) F F F 112.2(1) F F F 139.1(1) F F F 160.9(4) F F F 60.00(4) Ti F F 94.31(7) Ti F F 145.9(2) Ti F F 95.40(8) Ti F Ti 164.4(1) Ti F F 45.02(3) Ti F F 45.02(4) Ti F F 124.1(1) Ti F F 143.3(1) Ti F F 122.3(1) Ti F F 44.98(5) F F F 94.62(8) F F F 102.78(9) F F Ti 95.40(8) F F F 50.48(4) F F F 84.55(7) F F F 140.4(2) F F F 50.43(3) F F F 93.02(9) F F F 137.9(2) F F F 50.48(4) F F Ti 45.02(3) F F F 127.1(1) F F F 169.0(8) F F F 60.05(4) F F F 59.98(3) F F F 90.00(8) F F F 124.6(2) F F Ti 94.31(7) F F F 94.62(8) F F F 140.4(2) F F F 84.55(7) F F F 101.61(8) F F F 137.9(2) F F F 93.02(9) Ti F F 145.9(2) Ti F F 124.1(1) Ti F F 45.02(4) Ti F F 44.98(3) Ti F F 44.98(5) Ti F F 122.3(1) F F F 60.05(4) F F F 169.0(8) F F F 100.91(7) F F F 124.6(2) F F F 90.00(8) F F F 114.4(1) F F F 112.2(1) F F F 79.09(7) F F F 59.98(5) F F F 90.00(7) F F F 59.98(5) F F F 79.09(7) F F F 60.00(4) F F F 160.9(4) F F F 100.9(1) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ti F 1.9112(3) Ti F 1.911(2) Ti F 1.911(2) Ti F 1.911(2) Ti F 1.911(2) Ti F 1.9112(3) F F 2.702(2) F F 2.702(2) F F 2.702(2) F F 2.702(2) F F 2.704(2) F F 2.704(2) F F 2.704(1) F F 2.704(1) F F 3.442(2) F F 3.442(2)