#------------------------------------------------------------------------------ #$Date: 2022-06-18 18:04:45 +0300 (Sat, 18 Jun 2022) $ #$Revision: 276100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039006.hkl $ #------------------------------------------------------------------------------ # # 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_4039006 _cell_angle_alpha 90.000 _cell_angle_beta 99.258 _cell_angle_gamma 90.000 _cell_length_a 6.9048 _cell_length_b 4.6436 _cell_length_c 19.7929 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file TMDHBP.fcf _cod_data_source_block jw22914 _shelx_title ' jw22914_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 75.64 77.85 2.14 o 2 0 0 1329.63 1271.20 68.76 o 3 0 0 1.40 4.57 0.17 o 4 0 0 94.61 97.03 2.14 o 5 0 0 11.14 12.42 0.51 o 6 0 0 22.34 23.86 0.85 o 7 0 0 9.84 9.64 0.41 o 8 0 0 14.61 17.35 0.57 o 1 1 0 947.72 922.10 20.33 o 2 1 0 85.43 72.97 1.06 o 3 1 0 1086.28 1147.78 17.91 o 4 1 0 51.49 47.97 0.65 o 5 1 0 0.42 0.35 0.05 o 6 1 0 4.08 4.98 0.17 o 7 1 0 148.99 137.12 2.36 o 8 1 0 3.16 3.68 0.18 o 0 2 0 202.08 203.12 5.58 o 1 2 0 363.15 337.48 7.56 o 2 2 0 102.11 98.87 2.15 o 3 2 0 70.71 74.33 1.07 o 4 2 0 140.82 139.44 2.02 o 5 2 0 49.52 42.02 0.68 o 6 2 0 290.72 258.81 4.15 o 7 2 0 32.14 31.50 0.61 o 8 2 0 0.36 0.07 0.11 o 1 3 0 143.39 159.49 1.78 o 2 3 0 12.81 13.20 0.22 o 3 3 0 1.34 0.52 0.06 o 4 3 0 67.89 70.43 1.05 o 5 3 0 22.78 22.68 0.44 o 6 3 0 1.57 0.89 0.09 o 7 3 0 0.04 0.00 0.08 o 0 4 0 108.16 102.66 1.67 o 1 4 0 147.34 156.05 1.71 o 2 4 0 119.73 122.02 1.51 o 3 4 0 10.66 10.57 0.24 o 4 4 0 16.00 17.40 0.33 o 5 4 0 0.08 0.17 0.07 o 6 4 0 3.72 4.10 0.16 o 1 5 0 4.86 4.89 0.16 o 2 5 0 148.17 152.57 2.38 o 3 5 0 0.13 0.09 0.07 o 4 5 0 10.63 11.00 0.27 o 0 6 0 13.45 16.13 0.88 o -8 1 1 0.88 1.19 0.12 o -7 1 1 0.29 0.58 0.09 o -6 1 1 15.58 9.98 0.26 o -5 1 1 22.28 21.21 0.31 o -4 1 1 0.04 0.11 0.04 o -3 1 1 145.51 198.62 3.46 o -2 1 1 717.07 737.55 11.08 o -1 1 1 106.74 101.93 2.52 o 1 1 1 202.59 194.39 5.84 o 2 1 1 692.04 727.18 11.92 o 3 1 1 252.34 245.02 3.72 o 4 1 1 0.77 0.59 0.05 o 5 1 1 0.16 0.16 0.05 o 6 1 1 176.15 171.39 2.67 o 7 1 1 39.24 38.99 0.72 o 8 1 1 0.51 0.53 0.11 o -8 2 1 8.32 9.36 0.31 o -7 2 1 124.48 120.92 2.46 o -6 2 1 31.28 20.56 0.45 o -5 2 1 35.07 27.14 0.47 o -4 2 1 1.68 0.78 0.07 o -3 2 1 148.22 147.10 1.89 o -2 2 1 144.58 152.33 2.46 o -1 2 1 44.10 50.85 1.21 o 0 2 1 32.88 42.77 0.96 o 1 2 1 224.42 230.33 5.19 o 2 2 1 48.07 51.16 0.97 o 3 2 1 193.43 208.62 3.08 o 4 2 1 129.13 135.98 1.77 o 5 2 1 81.34 61.25 0.98 o 6 2 1 114.22 116.25 1.93 o 7 2 1 0.95 1.18 0.10 o 8 2 1 11.45 13.14 0.43 o -7 3 1 20.42 17.56 0.42 o -6 3 1 5.73 6.06 0.20 o -5 3 1 2.72 2.83 0.13 o -4 3 1 126.88 126.23 1.80 o -3 3 1 30.88 32.75 0.49 o -2 3 1 0.32 0.24 0.04 o -1 3 1 17.59 24.02 0.29 o 0 3 1 12.98 12.92 0.19 o 1 3 1 118.19 126.38 1.32 o 2 3 1 0.16 0.15 0.04 o 3 3 1 1.69 2.25 0.10 o 4 3 1 8.49 7.50 0.19 o 5 3 1 4.20 6.04 0.19 o 6 3 1 44.15 39.76 0.70 o 7 3 1 5.55 5.54 0.21 o -6 4 1 0.24 0.09 0.08 o -5 4 1 40.87 39.80 0.68 o -4 4 1 44.65 43.44 0.72 o -3 4 1 0.32 0.30 0.07 o -2 4 1 269.76 279.37 3.18 o -1 4 1 160.22 163.96 1.78 o 0 4 1 74.85 77.92 0.87 o 1 4 1 12.83 9.47 0.17 o 2 4 1 25.21 26.73 0.41 o 3 4 1 6.57 8.54 0.22 o 4 4 1 8.58 8.63 0.30 o 5 4 1 2.32 2.42 0.13 o 6 4 1 16.03 15.88 0.35 o -4 5 1 0.08 0.04 0.07 o -3 5 1 4.97 5.63 0.23 o -2 5 1 12.46 13.00 0.29 o -1 5 1 30.07 30.35 0.49 o 0 5 1 0.48 0.47 0.08 o 1 5 1 7.67 7.51 0.20 o 2 5 1 136.11 143.75 2.28 o 3 5 1 15.03 16.10 0.38 o 4 5 1 0.74 0.31 0.08 o 0 6 1 4.30 5.72 0.47 o -8 0 2 7.82 8.41 0.56 o -7 0 2 51.56 50.44 1.19 o -6 0 2 130.44 124.78 3.27 o -5 0 2 58.53 51.20 1.03 o -4 0 2 159.85 178.07 3.47 o -3 0 2 2068.90 1885.19 51.61 o -2 0 2 3.27 5.84 0.25 o 0 0 2 2.04 3.18 0.15 o 1 0 2 605.19 619.40 19.35 o 2 0 2 1488.58 1529.83 58.43 o 3 0 2 297.87 301.80 6.27 o 4 0 2 33.92 53.83 1.30 o 5 0 2 162.83 161.49 3.52 o 6 0 2 229.62 225.38 5.14 o 7 0 2 11.09 9.44 0.43 o 8 0 2 0.39 0.31 0.14 o -8 1 2 24.56 22.40 0.50 o -7 1 2 9.55 10.03 0.28 o -6 1 2 103.01 86.50 1.22 o -5 1 2 35.45 37.28 0.51 o -4 1 2 0.62 3.58 0.12 o -3 1 2 95.26 120.41 2.04 o -2 1 2 0.35 0.19 0.04 o -1 1 2 2013.93 1897.33 102.58 o 0 1 2 893.91 892.74 18.24 o 1 1 2 81.58 86.66 1.45 o 2 1 2 425.93 410.56 7.90 o 3 1 2 2.54 3.11 0.14 o 4 1 2 157.84 134.57 1.83 o 5 1 2 75.91 75.07 1.03 o 6 1 2 625.39 611.81 8.91 o 7 1 2 15.76 14.85 0.34 o 8 1 2 9.49 9.22 0.33 o -8 2 2 3.08 2.90 0.19 o -7 2 2 348.67 329.89 6.82 o -6 2 2 1.96 3.14 0.16 o -5 2 2 0.77 1.71 0.09 o -4 2 2 18.01 15.87 0.28 o -3 2 2 17.76 21.08 0.30 o -2 2 2 69.19 74.04 1.24 o -1 2 2 182.63 185.57 3.41 o 0 2 2 135.00 151.64 3.21 o 1 2 2 407.78 397.84 7.24 o 2 2 2 290.08 312.64 4.28 o 3 2 2 421.19 411.59 5.16 o 4 2 2 33.91 34.79 0.50 o 5 2 2 46.18 33.35 0.56 o 6 2 2 1.08 1.32 0.10 o 7 2 2 98.75 94.46 1.61 o 8 2 2 0.00 0.06 0.16 o -7 3 2 35.94 35.39 0.69 o -6 3 2 0.74 0.79 0.09 o -5 3 2 3.22 2.63 0.17 o -4 3 2 9.17 9.35 0.22 o -3 3 2 5.52 4.74 0.14 o -2 3 2 12.43 11.29 0.19 o -1 3 2 2.62 3.18 0.09 o 0 3 2 222.78 254.61 2.75 o 1 3 2 81.56 79.55 0.85 o 2 3 2 5.49 6.01 0.13 o 3 3 2 39.58 42.80 0.61 o 4 3 2 25.30 30.61 0.49 o 5 3 2 31.90 25.38 0.48 o 6 3 2 19.50 19.67 0.38 o 7 3 2 0.00 -0.09 0.09 o -6 4 2 10.56 10.71 0.28 o -5 4 2 13.22 15.36 0.34 o -4 4 2 1.90 1.72 0.13 o -3 4 2 150.76 160.23 2.25 o -2 4 2 189.27 195.09 2.25 o -1 4 2 5.89 7.33 0.15 o 0 4 2 0.12 0.34 0.05 o 1 4 2 1.06 0.52 0.06 o 2 4 2 14.17 13.24 0.27 o 3 4 2 9.54 10.26 0.26 o 4 4 2 0.04 0.10 0.06 o 5 4 2 0.69 0.77 0.09 o 6 4 2 0.14 0.25 0.09 o -5 5 2 5.00 5.93 0.24 o -4 5 2 0.00 0.02 0.06 o -3 5 2 26.69 27.21 0.54 o -2 5 2 1.05 1.03 0.09 o -1 5 2 50.45 49.79 0.77 o 0 5 2 1.31 1.06 0.09 o 1 5 2 86.90 88.64 1.56 o 2 5 2 14.97 15.88 0.49 o 3 5 2 0.03 0.08 0.10 o 4 5 2 39.47 40.73 0.79 o 0 6 2 25.01 22.92 0.71 o -8 1 3 0.19 0.18 0.08 o -7 1 3 58.87 50.92 0.95 o -6 1 3 37.57 30.37 0.45 o -5 1 3 33.11 29.77 0.45 o -4 1 3 65.27 71.14 0.99 o -3 1 3 20.03 23.44 0.44 o -2 1 3 14.25 12.59 0.30 o 0 1 3 466.79 467.47 7.62 o 1 1 3 330.85 330.03 5.97 o 2 1 3 12.62 9.64 0.23 o 3 1 3 264.69 285.72 4.53 o 4 1 3 70.91 66.89 0.95 o 5 1 3 127.11 121.62 1.63 o 6 1 3 191.90 183.99 2.74 o 7 1 3 37.86 38.80 0.69 o 8 1 3 2.07 2.45 0.19 o -8 2 3 45.90 47.98 1.02 o -7 2 3 5.61 6.70 0.26 o -6 2 3 8.17 7.55 0.24 o -5 2 3 0.13 -0.01 0.05 o -4 2 3 2.37 2.45 0.09 o -3 2 3 10.32 11.25 0.18 o -2 2 3 287.21 280.77 3.96 o -1 2 3 931.87 1013.68 19.42 o 0 2 3 408.87 464.19 8.93 o 1 2 3 37.94 46.90 0.97 o 2 2 3 309.71 372.03 4.92 o 3 2 3 144.31 169.08 2.10 o 4 2 3 17.22 17.00 0.29 o 5 2 3 11.00 8.68 0.21 o 6 2 3 32.65 26.00 0.50 o 7 2 3 9.53 8.13 0.23 o 8 2 3 0.14 0.23 0.14 o -7 3 3 105.86 108.09 2.04 o -6 3 3 9.08 8.30 0.23 o -5 3 3 56.24 57.67 1.02 o -4 3 3 84.22 87.08 1.33 o -3 3 3 240.70 238.09 3.04 o -2 3 3 97.88 87.07 1.01 o -1 3 3 7.08 7.43 0.13 o 0 3 3 369.52 375.04 3.68 o 1 3 3 103.72 116.61 1.24 o 2 3 3 180.11 190.61 2.37 o 3 3 3 110.09 111.11 1.44 o 4 3 3 16.07 16.34 0.30 o 5 3 3 102.92 87.58 1.30 o 6 3 3 0.00 0.08 0.07 o 7 3 3 10.44 11.28 0.35 o -6 4 3 0.07 0.29 0.09 o -5 4 3 43.86 43.66 0.76 o -4 4 3 9.35 10.26 0.25 o -3 4 3 305.15 320.04 4.21 o -2 4 3 131.39 134.00 1.64 o -1 4 3 16.01 17.82 0.27 o 0 4 3 11.77 12.03 0.19 o 1 4 3 1.17 0.58 0.06 o 2 4 3 0.80 0.95 0.08 o 3 4 3 0.27 0.05 0.06 o 4 4 3 4.72 4.48 0.16 o 5 4 3 1.78 1.06 0.10 o 6 4 3 4.13 4.57 0.19 o -5 5 3 1.63 1.51 0.12 o -4 5 3 1.14 0.80 0.09 o -3 5 3 1.44 1.46 0.12 o -2 5 3 7.53 7.56 0.20 o -1 5 3 38.45 38.68 0.60 o 0 5 3 0.73 0.35 0.07 o 1 5 3 141.34 141.79 2.20 o 2 5 3 14.35 15.69 0.35 o 3 5 3 14.78 15.01 0.36 o 4 5 3 128.64 128.37 2.28 o -8 0 4 81.34 79.65 1.89 o -7 0 4 106.50 97.32 1.87 o -6 0 4 60.38 63.41 1.47 o -5 0 4 64.42 55.61 1.61 o -4 0 4 1600.34 1834.33 63.84 o -3 0 4 1062.51 1044.29 28.27 o -2 0 4 51.68 40.17 1.05 o -1 0 4 220.17 227.43 8.06 o 0 0 4 1370.16 1341.55 72.57 o 1 0 4 493.81 494.13 10.95 o 2 0 4 56.05 57.69 1.25 o 3 0 4 11.38 17.44 0.48 o 4 0 4 155.53 167.31 3.91 o 5 0 4 1172.08 1135.22 21.73 o 6 0 4 296.21 284.87 5.58 o 7 0 4 9.54 10.27 0.51 o 8 0 4 98.13 106.96 3.80 o -8 1 4 10.70 10.99 0.29 o -7 1 4 7.65 4.48 0.18 o -6 1 4 3.25 2.93 0.11 o -5 1 4 0.29 0.29 0.05 o -4 1 4 2.43 2.64 0.10 o -3 1 4 346.13 366.35 5.36 o -2 1 4 0.27 0.37 0.07 o 0 1 4 1009.98 959.47 18.88 o 1 1 4 188.58 174.06 2.76 o 2 1 4 99.14 106.38 1.66 o 3 1 4 150.04 163.97 2.43 o 4 1 4 0.75 0.56 0.06 o 5 1 4 173.48 167.38 2.16 o 6 1 4 37.32 35.88 0.62 o 7 1 4 0.67 0.75 0.11 o 8 1 4 80.05 93.98 2.15 o -8 2 4 18.22 17.13 0.46 o -7 2 4 2.94 3.74 0.19 o -6 2 4 2.39 2.25 0.12 o -5 2 4 4.37 4.49 0.14 o -4 2 4 194.18 184.71 2.25 o -3 2 4 5.05 3.19 0.09 o -2 2 4 192.84 196.27 2.71 o -1 2 4 1041.87 1099.15 22.50 o 0 2 4 331.68 370.90 7.18 o 1 2 4 146.04 165.05 3.06 o 2 2 4 135.41 140.14 1.89 o 3 2 4 1.07 2.46 0.09 o 4 2 4 8.95 9.91 0.20 o 5 2 4 0.67 0.68 0.07 o 6 2 4 0.17 0.01 0.06 o 7 2 4 3.30 3.56 0.19 o 8 2 4 9.56 10.75 0.44 o -7 3 4 5.86 4.67 0.19 o -6 3 4 0.57 0.67 0.10 o -5 3 4 8.01 7.32 0.22 o -4 3 4 0.68 0.48 0.07 o -3 3 4 410.03 390.03 4.57 o -2 3 4 0.01 0.10 0.04 o -1 3 4 105.28 102.12 1.09 o 0 3 4 38.75 50.32 0.56 o 1 3 4 1.48 1.42 0.06 o 2 3 4 70.96 74.96 1.01 o 3 3 4 0.38 0.40 0.06 o 4 3 4 34.74 28.32 0.46 o 5 3 4 27.31 23.08 0.40 o 6 3 4 36.07 35.34 0.67 o 7 3 4 2.30 3.13 0.19 o -6 4 4 31.43 37.32 0.70 o -5 4 4 17.52 17.34 0.38 o -4 4 4 0.90 0.73 0.09 o -3 4 4 52.68 55.37 0.86 o -2 4 4 10.99 11.78 0.24 o -1 4 4 9.42 8.70 0.17 o 0 4 4 3.47 3.35 0.10 o 1 4 4 1.66 0.97 0.08 o 2 4 4 23.19 25.79 0.43 o 3 4 4 0.42 0.47 0.07 o 4 4 4 28.35 27.23 0.51 o 5 4 4 19.75 18.04 0.40 o 6 4 4 29.15 28.14 0.69 o -4 5 4 0.02 -0.02 0.07 o -3 5 4 1.77 1.50 0.10 o -2 5 4 65.76 65.76 0.99 o -1 5 4 2.13 2.70 0.13 o 0 5 4 19.90 19.86 0.37 o 1 5 4 33.11 32.25 0.65 o 2 5 4 2.75 2.76 0.25 o 3 5 4 52.14 53.82 1.08 o 4 5 4 21.08 21.14 0.50 o -8 1 5 2.18 1.70 0.11 o -7 1 5 49.05 43.13 0.79 o -6 1 5 18.14 13.87 0.26 o -5 1 5 17.42 18.60 0.27 o -4 1 5 420.09 435.12 5.92 o -3 1 5 29.46 27.26 0.48 o -2 1 5 253.44 288.66 6.66 o -1 1 5 274.25 285.70 5.17 o 0 1 5 430.54 428.09 6.20 o 1 1 5 197.95 207.32 3.29 o 2 1 5 276.09 295.33 4.67 o 3 1 5 78.84 93.68 1.43 o 4 1 5 138.32 125.04 1.78 o 5 1 5 316.12 288.42 4.11 o 6 1 5 53.56 50.60 0.83 o 7 1 5 0.88 0.76 0.11 o 8 1 5 23.27 28.37 0.80 o -8 2 5 0.18 0.23 0.12 o -7 2 5 0.37 0.28 0.09 o -6 2 5 4.51 4.35 0.16 o -5 2 5 7.82 6.15 0.16 o -4 2 5 1.58 2.47 0.11 o -3 2 5 176.20 187.62 2.33 o -2 2 5 256.12 265.28 3.76 o -1 2 5 51.48 38.39 0.83 o 0 2 5 50.23 52.31 0.97 o 1 2 5 45.22 45.57 0.75 o 2 2 5 200.82 196.41 2.43 o 3 2 5 42.42 54.79 0.75 o 4 2 5 21.83 26.65 0.43 o 5 2 5 5.46 5.53 0.17 o 6 2 5 2.85 2.14 0.19 o 7 2 5 17.89 17.89 0.51 o -7 3 5 4.90 4.78 0.20 o -6 3 5 0.39 0.15 0.07 o -5 3 5 21.57 20.36 0.47 o -4 3 5 105.69 108.06 1.57 o -3 3 5 152.25 144.52 1.71 o -2 3 5 55.72 53.77 0.76 o -1 3 5 64.09 72.18 0.84 o 0 3 5 151.32 139.71 1.60 o 1 3 5 38.02 42.32 0.51 o 2 3 5 2.13 0.76 0.06 o 3 3 5 40.35 41.21 0.58 o 4 3 5 101.47 90.22 1.27 o 5 3 5 81.45 81.01 1.17 o 6 3 5 19.15 18.32 0.40 o 7 3 5 3.52 2.82 0.24 o -6 4 5 50.65 55.50 1.10 o -5 4 5 11.77 10.13 0.27 o -4 4 5 19.24 20.73 0.42 o -3 4 5 0.06 0.15 0.07 o -2 4 5 30.88 33.50 0.49 o -1 4 5 3.01 3.36 0.11 o 0 4 5 23.43 22.07 0.34 o 1 4 5 8.19 7.88 0.17 o 2 4 5 10.52 10.66 0.38 o 3 4 5 147.91 151.35 2.17 o 4 4 5 2.99 2.55 0.13 o 5 4 5 5.56 5.35 0.19 o 6 4 5 32.28 29.83 0.71 o -4 5 5 3.99 4.32 0.21 o -3 5 5 3.97 2.92 0.21 o -2 5 5 23.79 23.59 0.41 o -1 5 5 5.78 5.92 0.17 o 0 5 5 3.99 3.36 0.14 o 1 5 5 30.13 28.86 0.56 o 2 5 5 11.47 12.25 0.35 o 3 5 5 120.12 127.14 2.41 o 4 5 5 22.45 24.20 0.56 o -8 0 6 52.07 47.37 1.29 o -7 0 6 119.40 108.68 2.21 o -6 0 6 4.32 5.07 0.24 o -5 0 6 116.20 139.26 3.36 o -4 0 6 15.02 14.44 0.47 o -3 0 6 34.13 28.52 0.73 o -2 0 6 224.54 208.18 5.73 o -1 0 6 1014.43 1026.27 30.50 o 0 0 6 0.85 1.16 0.14 o 1 0 6 89.80 74.82 1.61 o 2 0 6 577.79 706.42 14.49 o 3 0 6 421.61 410.00 9.15 o 4 0 6 153.96 132.59 2.83 o 5 0 6 1483.47 1463.08 32.43 o 6 0 6 154.71 146.94 3.21 o 7 0 6 0.04 0.05 0.14 o 8 0 6 3.33 3.37 0.27 o -8 1 6 16.40 15.11 0.42 o -7 1 6 2.80 3.06 0.14 o -6 1 6 1.58 1.22 0.08 o -5 1 6 100.29 108.96 1.44 o -4 1 6 54.26 65.81 0.92 o -3 1 6 9.34 7.41 0.16 o -2 1 6 1557.09 1589.86 42.99 o -1 1 6 1409.74 1447.78 29.54 o 0 1 6 186.09 171.69 2.43 o 1 1 6 428.27 387.43 5.44 o 2 1 6 1113.27 1243.35 18.00 o 3 1 6 123.74 136.59 1.99 o 4 1 6 19.43 17.68 0.31 o 5 1 6 147.54 147.66 2.06 o 6 1 6 45.61 44.61 0.75 o 7 1 6 12.46 12.95 0.39 o 8 1 6 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