#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000281.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_4000281 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'Bi8.01 K1.0 Rb Se13' _chemical_formula_weight 2826.74 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 17.568(3) _cell_length_b 4.1924(7) _cell_length_c 18.499(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.383(3) _cell_angle_gamma 90.00 _cell_volume 1362.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 6.890 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2327 _exptl_absorpt_coefficient_mu 70.824 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 15715 _diffrn_reflns_av_R_equivalents 0.0630 _diffrn_reflns_av_sigmaI/netI 0.0768 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 30.33 _reflns_number_total 4328 _reflns_number_gt 2729 _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^)+(0.0345P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4328 _refine_ls_number_parameters 151 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0874 _refine_ls_wR_factor_gt 0.0762 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.944 _refine_ls_shift/su_max 0.004 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rb2 Rb 0.47959(13) -0.7500 0.15630(12) 0.0406(6) Uani 1 2 d S . . Bi1 Bi 0.91978(4) 0.7500 0.07902(4) 0.01849(16) Uani 1 2 d S . . Bi2 Bi 1.17199(4) -0.2500 0.12375(4) 0.01780(16) Uani 1 2 d S . . Bi3 Bi 0.67387(4) -0.2500 0.01976(4) 0.01697(16) Uani 1 2 d S . . Bi4 Bi 0.89441(4) -0.2500 0.47599(4) 0.02258(17) Uani 1 2 d S . . Bi5 Bi 0.69714(4) -0.7500 0.45215(4) 0.01860(16) Uani 1 2 d S . . Bi6 Bi 1.01360(4) 0.2500 0.25240(4) 0.01967(17) Uani 1 2 d S . . Bi7 Bi 0.49399(4) -1.2500 0.38960(4) 0.02139(17) Uani 1 2 d S . . Se1 Se 0.98414(11) 0.2500 0.40466(10) 0.0204(4) Uani 1 2 d S . . Se2 Se 1.04164(10) 0.2500 0.09196(9) 0.0154(4) Uani 1 2 d S . . Se3 Se 0.80736(10) 0.2500 0.05800(11) 0.0223(4) Uani 1 2 d S . . Se4 Se 0.39027(11) -1.2500 0.27796(10) 0.0232(4) Uani 1 2 d S . . Se5 Se 0.81308(10) -0.7500 0.55648(9) 0.0204(4) Uani 1 2 d S . . Se6 Se 0.77193(10) -0.2500 0.37274(9) 0.0198(4) Uani 1 2 d S . . Se7 Se 0.89812(10) 0.7500 0.22504(9) 0.0181(4) Uani 1 2 d S . . Se8 Se 1.13059(10) -0.2500 0.26587(9) 0.0182(4) Uani 1 2 d S . . Se9 Se 0.63720(12) -0.2500 0.16509(10) 0.0251(5) Uani 1 2 d S . . Se10 Se 0.42429(10) -0.2500 0.00923(10) 0.0198(4) Uani 1 2 d S . . Se11 Se 0.57844(11) -0.7500 0.32479(10) 0.0223(4) Uani 1 2 d S . . Se12 Se 0.72490(10) -0.2500 -0.14746(10) 0.0208(4) Uani 1 2 d S . . Se13 Se 0.60810(12) -1.2500 0.53441(10) 0.0250(5) Uani 1 2 d S . . Bi9 Bi 0.7352(3) -0.7500 0.2025(3) 0.0251(13) Uiso 0.322(8) 2 d SP . . K1 K 0.7555(5) -0.7500 0.2358(5) 0.0124(18) Uiso 0.540(11) 2 d SP . . Bi91 Bi 0.7106(5) -0.7500 0.2201(4) 0.022(2) Uiso 0.162(8) 2 d SP . . Bi8 Bi 0.6998(3) -0.2500 -0.3330(8) 0.0256(15) Uiso 0.31(3) 2 d SP . . K3 K 0.7373(6) -0.2500 -0.3319(4) 0.0116(19) Uiso 0.502(11) 2 d SP . . Bi81 Bi 0.7000(3) -0.2500 -0.3156(11) 0.021(2) Uiso 0.21(3) 2 d SP . . 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 Rb2 0.0446(13) 0.0406(15) 0.0365(13) 0.000 0.0067(10) 0.000 Bi1 0.0191(3) 0.0187(4) 0.0177(4) 0.000 0.0014(3) 0.000 Bi2 0.0182(3) 0.0177(4) 0.0176(3) 0.000 0.0021(3) 0.000 Bi3 0.0148(3) 0.0149(4) 0.0212(4) 0.000 0.0005(3) 0.000 Bi4 0.0202(4) 0.0202(4) 0.0274(4) 0.000 0.0019(3) 0.000 Bi5 0.0182(3) 0.0180(4) 0.0197(4) 0.000 0.0023(3) 0.000 Bi6 0.0217(4) 0.0183(4) 0.0191(4) 0.000 0.0019(3) 0.000 Bi7 0.0206(4) 0.0224(4) 0.0212(4) 0.000 0.0009(3) 0.000 Se1 0.0223(10) 0.0232(11) 0.0158(9) 0.000 0.0032(7) 0.000 Se2 0.0149(9) 0.0153(10) 0.0160(9) 0.000 0.0012(7) 0.000 Se3 0.0153(9) 0.0163(11) 0.0352(11) 0.000 -0.0063(8) 0.000 Se4 0.0245(10) 0.0248(12) 0.0205(10) 0.000 -0.0015(8) 0.000 Se5 0.0221(10) 0.0245(11) 0.0147(9) 0.000 -0.0010(7) 0.000 Se6 0.0198(10) 0.0232(11) 0.0164(9) 0.000 0.0024(7) 0.000 Se7 0.0177(9) 0.0196(11) 0.0171(9) 0.000 0.0033(7) 0.000 Se8 0.0196(9) 0.0193(11) 0.0157(9) 0.000 0.0008(7) 0.000 Se9 0.0314(11) 0.0228(12) 0.0212(10) 0.000 0.0044(8) 0.000 Se10 0.0178(9) 0.0130(10) 0.0285(10) 0.000 -0.0022(8) 0.000 Se11 0.0281(10) 0.0188(11) 0.0202(10) 0.000 0.0073(8) 0.000 Se12 0.0150(9) 0.0176(11) 0.0299(11) 0.000 0.0033(8) 0.000 Se13 0.0325(11) 0.0158(10) 0.0270(11) 0.000 0.0145(9) 0.000