data_K4ZnBi2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi2 K4 Zn' _chemical_formula_weight 639.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M C222(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.176(7) _cell_length_b 10.596(15) _cell_length_c 17.466(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1143(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1685 _cell_measurement_theta_min 3.4995 _cell_measurement_theta_max 27.5672 _exptl_crystal_description plate _exptl_crystal_colour 'Gray' _exptl_crystal_size_max 0.3000 _exptl_crystal_size_mid 0.1500 _exptl_crystal_size_min 0.1500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.718 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 34.178 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.4428 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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_measurement_device_type 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method 'CCD_Profile_fitting' _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3818 _diffrn_reflns_av_R_equivalents 0.0825 _diffrn_reflns_av_sigmaI/netI 0.0779 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.82 _diffrn_reflns_theta_max 27.49 _reflns_number_total 1218 _reflns_number_gt 1087 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.0' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0900P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 1218 _refine_ls_number_parameters 34 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0928 _refine_ls_R_factor_gt 0.0881 _refine_ls_wR_factor_ref 0.2212 _refine_ls_wR_factor_gt 0.2180 _refine_ls_goodness_of_fit_ref 1.446 _refine_ls_restrained_S_all 1.446 _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 Bi Bi 0.0653(2) 0.16972(11) 0.39430(7) 0.0488(4) Uani 1 1 d . . . Zn Zn 0.0000 0.1641(6) 0.2500 0.0429(12) Uani 1 2 d S . . K1 K 0.0583(13) -0.1622(7) 0.3950(5) 0.060(2) Uani 1 1 d . . . K2 K 0.062(3) 0.5000 0.5000 0.065(3) Uani 1 2 d S . . K3 K 0.0000 0.4917(15) 0.2500 0.069(3) 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 Bi 0.0521(6) 0.0595(7) 0.0347(6) -0.0012(7) -0.0015(6) 0.0049(6) Zn 0.044(3) 0.048(3) 0.037(3) 0.000 -0.0009(18) 0.000 K1 0.049(4) 0.066(5) 0.066(5) 0.025(6) 0.019(5) 0.005(4) K2 0.088(8) 0.063(7) 0.043(6) -0.008(6) 0.000 0.000 K3 0.068(7) 0.061(7) 0.077(8) 0.000 0.034(6) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi Zn 2.553(3) . ? Bi K1 3.517(9) . ? Bi K1 3.528(9) 5 ? Bi K1 3.602(9) 5_455 ? Bi K1 3.682(9) 4_556 ? Bi K2 3.957(5) . ? Bi K2 4.008(13) 5_545 ? Bi K2 4.037(13) 5_445 ? Bi K3 4.137(8) 5_545 ? Bi K3 4.260(13) . ? Zn Bi 2.553(3) 3 ? Zn K3 3.470(17) . ? Zn K3 3.588(9) 5_445 ? Zn K3 3.588(9) 5_545 ? K1 Bi 3.528(9) 5_445 ? K1 Bi 3.602(9) 5_545 ? K1 Bi 3.682(9) 4_556 ? K1 K2 3.963(15) 5_445 ? K1 K2 4.000(16) 5_545 ? K1 K2 4.022(8) 1_545 ? K1 K3 4.063(10) 5_545 ? K1 K3 4.472(16) 1_545 ? K1 K3 4.578(11) 5_445 ? K1 K1 5.027(18) 4_556 ? K2 Bi 3.957(5) 4_566 ? K2 K1 3.963(15) 8_556 ? K2 K1 3.963(15) 5 ? K2 K1 4.000(16) 5_455 ? K2 K1 4.000(16) 8_456 ? K2 Bi 4.008(13) 8_456 ? K2 Bi 4.008(13) 5_455 ? K2 K1 4.022(8) 4_556 ? K2 K1 4.022(8) 1_565 ? K2 Bi 4.037(13) 8_556 ? K2 Bi 4.037(13) 5 ? K3 Zn 3.588(9) 5 ? K3 Zn 3.588(9) 5_455 ? K3 K1 4.063(10) 7 ? K3 K1 4.063(10) 5_455 ? K3 Bi 4.137(8) 5_455 ? K3 Bi 4.137(8) 7 ? K3 Bi 4.260(13) 3 ? K3 K2 4.384(4) 2_564 ? K3 K1 4.472(16) 1_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Zn Bi K1 88.7(2) . . ? Zn Bi K1 98.71(16) . 5 ? K1 Bi K1 121.0(2) . 5 ? Zn Bi K1 82.96(16) . 5_455 ? K1 Bi K1 118.9(2) . 5_455 ? K1 Bi K1 120.0(2) 5 5_455 ? Zn Bi K1 169.90(15) . 4_556 ? K1 Bi K1 88.6(2) . 4_556 ? K1 Bi K1 91.0(2) 5 4_556 ? K1 Bi K1 89.84(16) 5_455 4_556 ? Zn Bi K2 118.71(16) . . ? K1 Bi K2 151.97(15) . . ? K1 Bi K2 63.6(3) 5 . ? K1 Bi K2 63.7(3) 5_455 . ? K1 Bi K2 63.43(12) 4_556 . ? Zn Bi K2 124.43(12) . 5_545 ? K1 Bi K2 63.84(18) . 5_545 ? K1 Bi K2 64.2(2) 5 5_545 ? K1 Bi K2 152.37(17) 5_455 5_545 ? K1 Bi K2 62.53(16) 4_556 5_545 ? K2 Bi K2 100.7(2) . 5_545 ? Zn Bi K2 108.63(13) . 5_445 ? K1 Bi K2 62.84(16) . 5_445 ? K1 Bi K2 152.59(18) 5 5_445 ? K1 Bi K2 63.24(19) 5_455 5_445 ? K1 Bi K2 61.58(16) 4_556 5_445 ? K2 Bi K2 100.2(2) . 5_445 ? K2 Bi K2 100.30(8) 5_545 5_445 ? Zn Bi K3 59.38(10) . 5_545 ? K1 Bi K3 63.5(2) . 5_545 ? K1 Bi K3 70.9(2) 5 5_545 ? K1 Bi K3 142.32(16) 5_455 5_545 ? K1 Bi K3 127.35(16) 4_556 5_545 ? K2 Bi K3 133.7(3) . 5_545 ? K2 Bi K3 65.11(13) 5_545 5_545 ? K2 Bi K3 125.1(2) 5_445 5_545 ? Zn Bi K3 54.53(19) . . ? K1 Bi K3 143.3(2) . . ? K1 Bi K3 71.31(15) 5 . ? K1 Bi K3 61.56(12) 5_455 . ? K1 Bi K3 127.42(18) 4_556 . ? K2 Bi K3 64.37(16) . . ? K2 Bi K3 134.77(16) 5_545 . ? K2 Bi K3 123.67(16) 5_445 . ? K3 Bi K3 93.80(11) 5_545 . ? Bi Zn Bi 177.3(3) . 3 ? Bi Zn K3 88.67(14) . . ? Bi Zn K3 88.67(14) 3 . ? Bi Zn K3 98.50(8) . 5_445 ? Bi Zn K3 82.87(8) 3 5_445 ? K3 Zn K3 120.6(2) . 5_445 ? Bi Zn K3 82.87(8) . 5_545 ? Bi Zn K3 98.50(8) 3 5_545 ? K3 Zn K3 120.6(2) . 5_545 ? K3 Zn K3 118.8(5) 5_445 5_545 ? Bi K1 Bi 121.0(2) . 5_445 ? Bi K1 Bi 118.9(2) . 5_545 ? Bi K1 Bi 120.0(2) 5_445 5_545 ? Bi K1 Bi 91.4(2) . 4_556 ? Bi K1 Bi 90.15(16) 5_445 4_556 ? Bi K1 Bi 88.99(19) 5_545 4_556 ? Bi K1 K2 65.01(16) . 5_445 ? Bi K1 K2 63.5(2) 5_445 5_445 ? Bi K1 K2 152.6(3) 5_545 5_445 ? Bi K1 K2 63.62(16) 4_556 5_445 ? Bi K1 K2 64.05(17) . 5_545 ? Bi K1 K2 152.9(3) 5_445 5_545 ? Bi K1 K2 62.5(2) 5_545 5_545 ? Bi K1 K2 62.73(18) 4_556 5_545 ? K2 K1 K2 101.7(2) 5_445 5_545 ? Bi K1 K2 153.0(3) . 1_545 ? Bi K1 K2 63.7(3) 5_445 1_545 ? Bi K1 K2 63.7(3) 5_545 1_545 ? Bi K1 K2 61.62(12) 4_556 1_545 ? K2 K1 K2 100.3(3) 5_445 1_545 ? K2 K1 K2 99.7(3) 5_545 1_545 ? Bi K1 K3 65.7(2) . 5_545 ? Bi K1 K3 141.3(3) 5_445 5_545 ? Bi K1 K3 67.2(2) 5_545 5_545 ? Bi K1 K3 128.6(3) 4_556 5_545 ? K2 K1 K3 129.3(3) 5_445 5_545 ? K2 K1 K3 65.87(18) 5_545 5_545 ? K2 K1 K3 129.6(3) 1_545 5_545 ? Bi K1 K3 145.0(3) . 1_545 ? Bi K1 K3 60.95(14) 5_445 1_545 ? Bi K1 K3 70.28(15) 5_545 1_545 ? Bi K1 K3 123.3(2) 4_556 1_545 ? K2 K1 K3 123.7(3) 5_445 1_545 ? K2 K1 K3 132.4(2) 5_545 1_545 ? K2 K1 K3 61.89(18) 1_545 1_545 ? K3 K1 K3 91.7(2) 5_545 1_545 ? Bi K1 K3 69.6(2) . 5_445 ? Bi K1 K3 61.8(2) 5_445 5_445 ? Bi K1 K3 146.0(2) 5_545 5_445 ? Bi K1 K3 124.7(2) 4_556 5_445 ? K2 K1 K3 61.27(18) 5_445 5_445 ? K2 K1 K3 133.4(3) 5_545 5_445 ? K2 K1 K3 125.0(3) 1_545 5_445 ? K3 K1 K3 91.0(2) 5_545 5_445 ? K3 K1 K3 85.30(19) 1_545 5_445 ? Bi K1 K1 47.07(14) . 4_556 ? Bi K1 K1 110.35(17) 5_445 4_556 ? Bi K1 K1 109.90(18) 5_545 4_556 ? Bi K1 K1 44.38(14) 4_556 4_556 ? K2 K1 K1 50.6(2) 5_445 4_556 ? K2 K1 K1 51.07(19) 5_545 4_556 ? K2 K1 K1 106.0(2) 1_545 4_556 ? K3 K1 K1 100.4(2) 5_545 4_556 ? K3 K1 K1 166.9(3) 1_545 4_556 ? K3 K1 K1 99.2(2) 5_445 4_556 ? Bi K2 Bi 179.4(5) . 4_566 ? Bi K2 K1 126.6(4) . 8_556 ? Bi K2 K1 52.90(16) 4_566 8_556 ? Bi K2 K1 52.90(16) . 5 ? Bi K2 K1 126.6(4) 4_566 5 ? K1 K2 K1 78.7(4) 8_556 5 ? Bi K2 K1 53.83(15) . 5_455 ? Bi K2 K1 126.7(4) 4_566 5_455 ? K1 K2 K1 179.6(3) 8_556 5_455 ? K1 K2 K1 101.7(2) 5 5_455 ? Bi K2 K1 126.7(4) . 8_456 ? Bi K2 K1 53.83(15) 4_566 8_456 ? K1 K2 K1 101.7(2) 8_556 8_456 ? K1 K2 K1 179.6(3) 5 8_456 ? K1 K2 K1 77.9(4) 5_455 8_456 ? Bi K2 Bi 79.73(17) . 8_456 ? Bi K2 Bi 100.7(2) 4_566 8_456 ? K1 K2 Bi 124.99(14) 8_556 8_456 ? K1 K2 Bi 127.64(13) 5 8_456 ? K1 K2 Bi 54.7(2) 5_455 8_456 ? K1 K2 Bi 52.1(2) 8_456 8_456 ? Bi K2 Bi 100.7(2) . 5_455 ? Bi K2 Bi 79.73(17) 4_566 5_455 ? K1 K2 Bi 127.64(13) 8_556 5_455 ? K1 K2 Bi 124.99(14) 5 5_455 ? K1 K2 Bi 52.1(2) 5_455 5_455 ? K1 K2 Bi 54.7(2) 8_456 5_455 ? Bi K2 Bi 80.0(3) 8_456 5_455 ? Bi K2 K1 54.95(15) . 4_556 ? Bi K2 K1 125.05(15) 4_566 4_556 ? K1 K2 K1 100.3(3) 8_556 4_556 ? K1 K2 K1 80.2(2) 5 4_556 ? K1 K2 K1 79.8(2) 5_455 4_556 ? K1 K2 K1 99.7(3) 8_456 4_556 ? Bi K2 K1 52.12(16) 8_456 4_556 ? Bi K2 K1 127.2(4) 5_455 4_556 ? Bi K2 K1 125.05(15) . 1_565 ? Bi K2 K1 54.95(15) 4_566 1_565 ? K1 K2 K1 80.2(2) 8_556 1_565 ? K1 K2 K1 100.3(3) 5 1_565 ? K1 K2 K1 99.7(3) 5_455 1_565 ? K1 K2 K1 79.8(2) 8_456 1_565 ? Bi K2 K1 127.2(4) 8_456 1_565 ? Bi K2 K1 52.12(16) 5_455 1_565 ? K1 K2 K1 179.3(5) 4_556 1_565 ? Bi K2 Bi 79.38(17) . 8_556 ? Bi K2 Bi 100.2(2) 4_566 8_556 ? K1 K2 Bi 52.2(2) 8_556 8_556 ? K1 K2 Bi 54.8(2) 5 8_556 ? K1 K2 Bi 128.11(13) 5_455 8_556 ? K1 K2 Bi 125.48(12) 8_456 8_556 ? Bi K2 Bi 100.30(8) 8_456 8_556 ? Bi K2 Bi 179.7(3) 5_455 8_556 ? K1 K2 Bi 53.10(15) 4_556 8_556 ? K1 K2 Bi 127.6(4) 1_565 8_556 ? Bi K2 Bi 100.2(2) . 5 ? Bi K2 Bi 79.38(17) 4_566 5 ? K1 K2 Bi 54.8(2) 8_556 5 ? K1 K2 Bi 52.2(2) 5 5 ? K1 K2 Bi 125.48(12) 5_455 5 ? K1 K2 Bi 128.11(13) 8_456 5 ? Bi K2 Bi 179.7(3) 8_456 5 ? Bi K2 Bi 100.30(8) 5_455 5 ? K1 K2 Bi 127.6(4) 4_556 5 ? K1 K2 Bi 53.10(15) 1_565 5 ? Bi K2 Bi 79.4(3) 8_556 5 ? Zn K3 Zn 120.6(2) . 5 ? Zn K3 Zn 120.6(2) . 5_455 ? Zn K3 Zn 118.8(5) 5 5_455 ? Zn K3 K1 66.3(2) . 7 ? Zn K3 K1 68.07(15) 5 7 ? Zn K3 K1 141.45(15) 5_455 7 ? Zn K3 K1 66.3(2) . 5_455 ? Zn K3 K1 141.45(15) 5 5_455 ? Zn K3 K1 68.07(15) 5_455 5_455 ? K1 K3 K1 132.7(5) 7 5_455 ? Zn K3 Bi 117.1(2) . 5_455 ? Zn K3 Bi 109.0(3) 5 5_455 ? Zn K3 Bi 37.76(8) 5_455 5_455 ? K1 K3 Bi 176.5(4) 7 5_455 ? K1 K3 Bi 50.78(13) 5_455 5_455 ? Zn K3 Bi 117.1(2) . 7 ? Zn K3 Bi 37.76(8) 5 7 ? Zn K3 Bi 109.0(3) 5_455 7 ? K1 K3 Bi 50.78(13) 7 7 ? K1 K3 Bi 176.5(4) 5_455 7 ? Bi K3 Bi 125.7(4) 5_455 7 ? Zn K3 Bi 36.81(13) . 3 ? Zn K3 Bi 119.29(14) 5 3 ? Zn K3 Bi 109.04(14) 5_455 3 ? K1 K3 Bi 51.22(17) 7 3 ? K1 K3 Bi 89.1(3) 5_455 3 ? Bi K3 Bi 131.61(17) 5_455 3 ? Bi K3 Bi 93.80(11) 7 3 ? Zn K3 Bi 36.81(13) . . ? Zn K3 Bi 109.04(14) 5 . ? Zn K3 Bi 119.29(14) 5_455 . ? K1 K3 Bi 89.1(3) 7 . ? K1 K3 Bi 51.22(17) 5_455 . ? Bi K3 Bi 93.80(11) 5_455 . ? Bi K3 Bi 131.61(17) 7 . ? Bi K3 Bi 73.6(3) 3 . ? Zn K3 K2 91.2(2) . . ? Zn K3 K2 85.1(2) 5 . ? Zn K3 K2 93.7(2) 5_455 . ? K1 K3 K2 124.7(3) 7 . ? K1 K3 K2 56.4(2) 5_455 . ? Bi K3 K2 56.01(19) 5_455 . ? Bi K3 K2 122.7(3) 7 . ? Bi K3 K2 127.9(3) 3 . ? Bi K3 K2 54.46(9) . . ? Zn K3 K2 91.2(2) . 2_564 ? Zn K3 K2 93.7(2) 5 2_564 ? Zn K3 K2 85.1(2) 5_455 2_564 ? K1 K3 K2 56.4(2) 7 2_564 ? K1 K3 K2 124.7(3) 5_455 2_564 ? Bi K3 K2 122.7(3) 5_455 2_564 ? Bi K3 K2 56.01(19) 7 2_564 ? Bi K3 K2 54.46(9) 3 2_564 ? Bi K3 K2 127.9(3) . 2_564 ? K2 K3 K2 177.7(4) . 2_564 ? Zn K3 K1 145.11(16) . 1_565 ? Zn K3 K1 60.9(2) 5 1_565 ? Zn K3 K1 69.6(3) 5_455 1_565 ? K1 K3 K1 128.9(2) 7 1_565 ? K1 K3 K1 91.7(2) 5_455 1_565 ? Bi K3 K1 48.19(17) 5_455 1_565 ? Bi K3 K1 85.3(3) 7 1_565 ? Bi K3 K1 178.0(3) 3 1_565 ? Bi K3 K1 108.31(13) . 1_565 ? K2 K3 K1 54.01(13) . 1_565 ? K2 K3 K1 123.7(3) 2_564 1_565 ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 3.386 _refine_diff_density_min -6.095 _refine_diff_density_rms 0.517