#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2214421.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_2214421 _space_group_IT_number 129 _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _[local]_cod_cif_authors_sg_H-M 'P 4/n m m' loop_ _publ_author_name 'Zimmermann, Sina' 'Pantenburg, Ingo' 'Meyer, Gerd' _publ_section_title ; Lutetium(III) oxide bromide, LuOBr ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i156 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'Lu O Br' _chemical_formula_structural 'Br Lu O' _chemical_formula_sum 'Br Lu O' _chemical_formula_weight 270.88 _chemical_melting_point no _chemical_name_common no _chemical_name_systematic ; Lutetium(III) oxide bromide ; _symmetry_cell_setting tetragonal _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.7646(13) _cell_length_b 3.7646(13) _cell_length_c 8.354(4) _cell_measurement_reflns_used 1168 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.15 _cell_measurement_theta_min 1.90 _cell_volume 118.39(8) _computing_cell_refinement X-AREA _computing_data_collection 'X-AREA (Stoe & Cie, 2001)' _computing_data_reduction X-AREA _computing_molecular_graphics 'DIAMOND (Brandenburg, 2005)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Stoe IPDS I' _diffrn_measurement_method \f _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 0.0989 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1046 _diffrn_reflns_theta_full 27.74 _diffrn_reflns_theta_max 27.74 _diffrn_reflns_theta_min 4.88 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 58.166 _exptl_absorpt_correction_T_max 0.0565 _exptl_absorpt_correction_T_min 0.0035 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]' _exptl_crystal_colour light-orange _exptl_crystal_density_diffrn 7.598 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 228 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.547 _refine_diff_density_min -2.538 _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.285 _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 107 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.285 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0225 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+0.8289P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.0535 _reflns_number_gt 107 _reflns_number_total 107 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm2121.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x, z' '-x+1/2, -y+1/2, z' 'y, -x+1/2, z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-x, y+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'y-1/2, -x, -z' 'x-1/2, y-1/2, -z' '-y, x-1/2, -z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'x, -y-1/2, z' 'y, x, z' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Lu Lu -0.4720 5.8584 '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_ _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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Lu Lu -0.2500 0.7500 0.36724(9) 0.0082(4) Uani d S 1 Br Br 0.2500 1.2500 0.1718(3) 0.0158(5) Uani d S 1 O O -0.2500 0.2500 0.5000 0.009(2) Uani d S 1 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 Lu 0.0034(4) 0.0034(4) 0.0178(5) 0.000 0.000 0.000 Br 0.0142(6) 0.0142(6) 0.0190(9) 0.000 0.000 0.000 O 0.005(3) 0.005(3) 0.016(5) 0.000 0.000 0.000 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 Lu O 9_566 2.1847(7) no Lu O 1_565 2.1847(7) no Lu O 9_466 2.1847(7) no Lu O . 2.1847(7) yes Lu Br 1_445 3.1228(15) no Lu Br . 3.1228(15) yes Lu Br 1_455 3.1228(15) no Lu Br 1_545 3.1228(15) no Lu Lu 9_576 3.4650(14) yes Lu Lu 9_566 3.4650(14) no Lu Lu 9_476 3.4650(13) no Lu Lu 9_466 3.4650(14) no Br Lu 1_665 3.1228(15) no Br Lu 1_565 3.1228(15) no Br Lu 1_655 3.1228(15) no O Lu 9_566 2.1847(7) no O Lu 1_545 2.1847(7) no O Lu 9_466 2.1847(7) no 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 Lu O 9_566 1_565 75.07(2) no O Lu O 9_566 9_466 118.99(4) no O Lu O 1_565 9_466 75.07(2) no O Lu O 9_566 . 75.07(2) no O Lu O 1_565 . 118.99(4) no O Lu O 9_466 . 75.07(2) no O Lu Br 9_566 1_445 141.696(9) no O Lu Br 1_565 1_445 141.696(9) no O Lu Br 9_466 1_445 75.29(3) no O Lu Br . 1_445 75.29(3) no O Lu Br 9_566 . 75.29(3) no O Lu Br 1_565 . 75.29(3) no O Lu Br 9_466 . 141.696(9) no O Lu Br . . 141.696(9) no Br Lu Br 1_445 . 116.95(8) no O Lu Br 9_566 1_455 141.696(9) no O Lu Br 1_565 1_455 75.29(3) no O Lu Br 9_466 1_455 75.29(3) no O Lu Br . 1_455 141.696(9) no Br Lu Br 1_445 1_455 74.13(4) no Br Lu Br . 1_455 74.13(4) no O Lu Br 9_566 1_545 75.29(3) no O Lu Br 1_565 1_545 141.696(9) no O Lu Br 9_466 1_545 141.696(9) no O Lu Br . 1_545 75.29(3) no Br Lu Br 1_445 1_545 74.13(4) no Br Lu Br . 1_545 74.13(4) no Br Lu Br 1_455 1_545 116.95(8) no O Lu Lu 9_566 9_576 37.533(10) no O Lu Lu 1_565 9_576 37.533(10) no O Lu Lu 9_466 9_576 98.23(4) no O Lu Lu . 9_576 98.23(4) no Br Lu Lu 1_445 9_576 171.72(5) no Br Lu Lu . 9_576 71.33(5) no Br Lu Lu 1_455 9_576 109.55(3) no Br Lu Lu 1_545 9_576 109.55(3) no O Lu Lu 9_566 9_566 37.533(10) no O Lu Lu 1_565 9_566 98.23(4) no O Lu Lu 9_466 9_566 98.23(4) no O Lu Lu . 9_566 37.533(10) no Br Lu Lu 1_445 9_566 109.55(3) no Br Lu Lu . 9_566 109.55(3) no Br Lu Lu 1_455 9_566 171.72(5) no Br Lu Lu 1_545 9_566 71.33(5) no Lu Lu Lu 9_576 9_566 65.81(3) no O Lu Lu 9_566 9_476 98.23(4) no O Lu Lu 1_565 9_476 37.533(10) no O Lu Lu 9_466 9_476 37.533(10) no O Lu Lu . 9_476 98.23(4) no Br Lu Lu 1_445 9_476 109.55(3) no Br Lu Lu . 9_476 109.55(3) no Br Lu Lu 1_455 9_476 71.33(5) no Br Lu Lu 1_545 9_476 171.72(5) no Lu Lu Lu 9_576 9_476 65.81(3) no Lu Lu Lu 9_566 9_476 100.39(5) no O Lu Lu 9_566 9_466 98.23(4) no O Lu Lu 1_565 9_466 98.23(4) no O Lu Lu 9_466 9_466 37.533(10) no O Lu Lu . 9_466 37.533(10) no Br Lu Lu 1_445 9_466 71.33(5) no Br Lu Lu . 9_466 171.72(5) no Br Lu Lu 1_455 9_466 109.55(3) no Br Lu Lu 1_545 9_466 109.55(3) no Lu Lu Lu 9_576 9_466 100.39(5) no Lu Lu Lu 9_566 9_466 65.81(3) no Lu Lu Lu 9_476 9_466 65.81(3) no Lu Br Lu 1_665 1_565 74.13(4) no Lu Br Lu 1_665 1_655 74.13(4) no Lu Br Lu 1_565 1_655 116.95(8) no Lu Br Lu 1_665 . 116.95(8) no Lu Br Lu 1_565 . 74.13(4) no Lu Br Lu 1_655 . 74.13(4) no Lu O Lu 9_566 1_545 104.93(2) no Lu O Lu 9_566 9_466 118.99(4) no Lu O Lu 1_545 9_466 104.93(2) no Lu O Lu 9_566 . 104.93(2) no Lu O Lu 1_545 . 118.99(4) no Lu O Lu 9_466 . 104.93(2) no _cod_database_code 2214421