#------------------------------------------------------------------------------ #$Date: 2008-02-18 07:54:14 +0000 (Mon, 18 Feb 2008) $ #$Revision: 123 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000266.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_4000266 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_systematic 'lead manganese boron tetraoxide' _chemical_name_common 'lead manganese oxyborate' _chemical_formula_sum 'B Mn O4 Pb' _chemical_formula_weight 336.94 _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 6.7062(9) _cell_length_b 5.9429(8) _cell_length_c 8.6418(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 344.41(8) _cell_formula_units_Z 4 _cell_measurement_temperature 299(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.498 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 52.329 _exptl_absorpt_correction_type 'equivalent reflections' _exptl_absorpt_correction_T_min 0.013 _exptl_absorpt_correction_T_max 0.091 _exptl_absorpt_process_details 'SADABS software' _diffrn_ambient_temperature 299(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 1K 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 7154 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.85 _diffrn_reflns_theta_max 33.13 _reflns_number_total 690 _reflns_number_gt 674 _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^)+(0.0215P)^2^+2.6842P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0158(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 690 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0229 _refine_ls_R_factor_gt 0.0222 _refine_ls_wR_factor_ref 0.0536 _refine_ls_wR_factor_gt 0.0532 _refine_ls_goodness_of_fit_ref 1.210 _refine_ls_restrained_S_all 1.210 _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 0.03542(4) 0.2500 0.35174(3) 0.01262(12) Uani 1 2 d S . . Mn Mn 0.0000 0.0000 0.0000 0.00819(17) Uani 1 2 d S . . B B -0.2089(9) 0.2500 -0.2611(8) 0.0100(11) Uani 1 2 d S . . O1 O 0.1090(7) -0.2500 -0.1043(5) 0.0101(7) Uani 1 2 d S . . O2 O 0.1681(5) -0.0463(5) 0.1871(4) 0.0128(6) Uani 1 1 d . . . O3 O -0.2160(8) -0.2500 0.0929(6) 0.0133(8) 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 0.01369(16) 0.01604(15) 0.00813(15) 0.000 0.00054(7) 0.000 Mn 0.0088(3) 0.0081(3) 0.0076(4) -0.0009(3) -0.0011(3) 0.0009(3) B 0.006(3) 0.013(2) 0.011(3) 0.000 0.001(2) 0.000 O1 0.0088(18) 0.0105(16) 0.0110(18) 0.000 0.0009(15) 0.000 O2 0.0174(14) 0.0103(12) 0.0107(13) 0.0002(10) -0.0050(12) 0.0006(11) O3 0.014(2) 0.0148(18) 0.011(2) 0.000 0.0036(16) 0.000