#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000265.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000265 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_systematic 'lead iron boron tetraoxide' _chemical_name_common 'lead iron oxyborate' _chemical_formula_sum 'B Fe O4 Pb' _chemical_formula_weight 337.85 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pnma' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 7.0089(14) _cell_length_b 5.9412(12) _cell_length_c 8.3339(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 347.03(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'dark green' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.466 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580 _exptl_absorpt_coefficient_mu 52.475 _exptl_absorpt_correction_type 'equivalent reflections' _exptl_absorpt_correction_T_min 0.055 _exptl_absorpt_correction_T_max 0.365 _exptl_absorpt_process_details 'SADABS software' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD area detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8076 _diffrn_reflns_av_R_equivalents 0.0713 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.80 _diffrn_reflns_theta_max 36.87 _reflns_number_total 900 _reflns_number_gt 800 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+2.9978P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens n/a _refine_ls_hydrogen_treatment n/a _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0054(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 900 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0263 _refine_ls_wR_factor_ref 0.0617 _refine_ls_wR_factor_gt 0.0603 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pb Pb 0.05624(4) 0.2500 0.35702(3) 0.01048(10) Uani 1 2 d S . . Fe Fe 0.0000 0.0000 0.0000 0.00398(16) Uani 1 2 d S . . B B -0.2200(11) 0.2500 -0.2657(9) 0.0086(12) Uani 1 2 d S . . O1 O 0.1071(8) -0.2500 -0.1155(6) 0.0077(8) Uani 1 2 d S . . O2 O 0.1697(6) -0.0494(6) 0.1950(4) 0.0122(6) Uani 1 1 d . . . O3 O -0.1820(8) -0.2500 0.0894(6) 0.0107(9) Uani 1 2 d S . . 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 Pb 0.01157(14) 0.01315(13) 0.00671(12) 0.000 0.00081(8) 0.000 Fe 0.0058(4) 0.0029(3) 0.0033(3) -0.0009(2) -0.0009(3) 0.0008(3) B 0.011(3) 0.009(3) 0.007(3) 0.000 -0.001(2) 0.000 O1 0.008(2) 0.0079(18) 0.0070(19) 0.000 -0.0017(16) 0.000 O2 0.0176(18) 0.0092(14) 0.0099(14) 0.0000(11) -0.0055(13) 0.0034(13) O3 0.014(2) 0.0105(19) 0.008(2) 0.000 0.0063(18) 0.000 _cod_database_code 4000265