#------------------------------------------------------------------------------ #$Date: 2022-06-18 18:04:58 +0300 (Sat, 18 Jun 2022) $ #$Revision: 276101 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039007.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_4039007 _cell_angle_alpha 90.000 _cell_angle_beta 95.006 _cell_angle_gamma 90.000 _cell_length_a 5.1591 _cell_length_b 11.0703 _cell_length_c 10.7115 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.8197 _cod_data_source_file TMDPQ_100K.fcf _cod_data_source_block jw22463 _shelx_title ' jw22463_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 690.43 665.98 17.49 o 4 0 0 11.17 14.23 0.74 o 6 0 0 13.76 15.88 0.61 o 1 1 0 392.26 380.90 7.04 o 2 1 0 141.25 132.10 2.55 o 3 1 0 198.02 203.75 4.15 o 4 1 0 50.99 57.54 1.07 o 5 1 0 8.76 9.95 0.35 o 6 1 0 3.32 3.44 0.21 o 0 2 0 122.99 101.14 2.96 o 1 2 0 501.25 500.13 9.68 o 2 2 0 1.34 1.53 0.19 o 3 2 0 24.34 27.88 0.80 o 4 2 0 9.21 7.43 0.31 o 5 2 0 23.11 23.51 0.56 o 6 2 0 1.08 0.85 0.15 o 1 3 0 0.12 0.59 0.15 o 2 3 0 126.66 122.30 2.52 o 3 3 0 159.75 160.45 3.33 o 4 3 0 6.33 6.02 0.30 o 5 3 0 61.81 67.25 1.32 o 6 3 0 0.17 0.36 0.12 o 0 4 0 1185.18 1150.03 30.10 o 1 4 0 0.62 1.65 0.18 o 2 4 0 4.17 3.82 0.27 o 3 4 0 69.81 68.60 1.73 o 4 4 0 126.28 128.79 2.23 o 5 4 0 38.27 38.90 0.85 o 1 5 0 259.66 253.52 4.82 o 2 5 0 15.69 14.32 0.56 o 3 5 0 44.01 44.94 1.32 o 4 5 0 97.10 93.42 1.68 o 5 5 0 28.02 28.48 0.63 o 0 6 0 1891.07 1994.81 57.28 o 1 6 0 12.57 8.69 0.42 o 2 6 0 80.48 73.00 1.65 o 3 6 0 234.73 215.40 3.58 o 4 6 0 77.05 74.51 1.41 o 5 6 0 0.67 0.90 0.14 o 1 7 0 24.11 22.83 0.84 o 2 7 0 19.83 17.07 0.78 o 3 7 0 415.58 406.89 6.84 o 4 7 0 15.43 14.56 0.42 o 5 7 0 18.42 17.35 0.89 o 0 8 0 14.04 12.90 1.23 o 1 8 0 150.79 156.74 4.53 o 2 8 0 35.53 37.85 1.09 o 3 8 0 93.83 95.41 1.96 o 4 8 0 22.99 21.23 0.54 o 5 8 0 0.15 0.28 0.12 o 1 9 0 32.72 29.24 0.72 o 2 9 0 3.37 3.41 0.25 o 3 9 0 4.72 5.24 0.39 o 4 9 0 2.00 2.07 0.17 o 0 10 0 5.86 9.66 0.62 o 1 10 0 0.18 -0.12 0.17 o 2 10 0 1.19 1.23 0.20 o 3 10 0 19.12 18.84 0.58 o 4 10 0 14.10 16.22 0.53 o 1 11 0 29.49 29.28 0.73 o 2 11 0 1.69 1.79 0.20 o 3 11 0 9.07 7.40 0.30 o 0 12 0 95.09 101.84 3.45 o 1 12 0 4.63 4.04 0.21 o 2 12 0 2.91 4.37 0.25 o 1 13 0 7.91 8.60 0.39 o -5 0 1 0.09 0.02 0.23 o -3 0 1 366.10 428.10 12.55 o -1 0 1 997.69 970.17 23.64 o 1 0 1 56.69 58.84 2.56 o 3 0 1 123.71 120.73 3.80 o 5 0 1 51.30 59.98 1.68 o -6 1 1 45.16 52.23 0.98 o -5 1 1 1.13 1.60 0.19 o -4 1 1 1.77 1.45 0.23 o -3 1 1 179.97 196.58 3.99 o -2 1 1 259.57 248.55 4.68 o -1 1 1 170.38 176.59 3.29 o 0 1 1 1994.59 1980.22 65.54 o 1 1 1 2922.74 2949.93 69.21 o 2 1 1 306.05 298.04 5.86 o 3 1 1 34.16 26.45 0.78 o 4 1 1 215.33 239.80 4.08 o 5 1 1 2.72 2.50 0.24 o 6 1 1 0.19 0.23 0.14 o -6 2 1 2.32 2.39 0.21 o -5 2 1 30.20 29.57 0.65 o -4 2 1 116.10 114.64 2.02 o -3 2 1 46.46 55.58 1.24 o -2 2 1 88.22 88.04 1.78 o -1 2 1 175.31 165.31 2.88 o 0 2 1 626.84 586.64 11.89 o 1 2 1 7209.97 7542.19 340.91 o 2 2 1 99.92 101.62 2.11 o 3 2 1 87.21 92.74 2.03 o 4 2 1 8.41 9.78 0.39 o 5 2 1 37.22 39.44 0.86 o 6 2 1 0.37 0.41 0.14 o -6 3 1 69.09 67.68 1.60 o -5 3 1 0.00 -0.07 0.15 o -4 3 1 0.09 0.10 0.15 o -3 3 1 0.20 0.54 0.22 o -2 3 1 181.58 186.80 3.58 o -1 3 1 220.10 218.20 4.52 o 0 3 1 0.63 0.65 0.13 o 1 3 1 1.82 1.60 0.18 o 2 3 1 0.95 0.81 0.21 o 3 3 1 8.50 10.09 0.56 o 4 3 1 2.66 2.85 0.24 o 5 3 1 7.45 8.58 0.36 o 6 3 1 27.45 29.36 1.15 o -6 4 1 34.56 32.11 1.03 o -5 4 1 4.00 3.73 0.27 o -4 4 1 52.62 50.45 0.98 o -3 4 1 184.52 193.79 4.18 o -2 4 1 8.05 9.73 0.42 o -1 4 1 57.17 51.60 1.15 o 0 4 1 956.97 936.85 19.00 o 1 4 1 265.53 298.58 5.63 o 2 4 1 167.31 178.50 3.64 o 3 4 1 31.55 33.61 1.17 o 4 4 1 164.84 160.50 2.74 o 5 4 1 0.01 -0.01 0.18 o -5 5 1 23.65 23.69 0.70 o -4 5 1 53.85 56.02 1.19 o -3 5 1 638.09 665.01 14.43 o -2 5 1 258.99 242.18 4.65 o -1 5 1 42.33 39.77 1.05 o 0 5 1 147.12 173.91 3.52 o 1 5 1 127.13 126.34 2.62 o 2 5 1 10.44 8.95 0.47 o 3 5 1 11.60 10.98 0.61 o 4 5 1 221.30 227.62 3.94 o 5 5 1 40.27 38.79 0.82 o -5 6 1 0.02 0.10 0.13 o -4 6 1 101.89 100.93 1.91 o -3 6 1 131.74 126.14 2.40 o -2 6 1 70.96 67.17 1.67 o -1 6 1 104.93 110.84 2.59 o 0 6 1 216.28 237.44 5.29 o 1 6 1 3.43 3.07 0.28 o 2 6 1 9.86 9.84 0.51 o 3 6 1 48.59 45.23 0.90 o 4 6 1 337.51 337.41 5.95 o 5 6 1 0.76 0.92 0.16 o -5 7 1 0.04 0.19 0.12 o -4 7 1 67.41 67.75 1.52 o -3 7 1 249.14 249.94 4.99 o -2 7 1 2.57 2.24 0.43 o -1 7 1 0.47 0.54 0.32 o 0 7 1 45.12 54.98 1.61 o 1 7 1 63.46 69.72 2.00 o 2 7 1 144.72 136.31 3.28 o 3 7 1 0.17 0.10 0.17 o 4 7 1 27.25 25.31 0.61 o 5 7 1 5.91 5.88 0.30 o -5 8 1 12.46 12.74 0.42 o -4 8 1 3.36 3.48 0.22 o -3 8 1 0.40 0.42 0.26 o -2 8 1 139.27 137.09 2.67 o -1 8 1 83.81 87.46 2.42 o 0 8 1 37.82 33.23 1.32 o 1 8 1 239.09 248.70 6.02 o 2 8 1 0.43 0.21 0.16 o 3 8 1 3.00 3.00 0.23 o 4 8 1 5.32 4.52 0.24 o -4 9 1 1.80 1.81 0.17 o -3 9 1 21.63 22.69 0.64 o -2 9 1 61.06 55.56 1.18 o -1 9 1 26.49 25.44 0.69 o 0 9 1 2.46 2.59 0.24 o 1 9 1 11.10 10.55 0.37 o 2 9 1 62.86 59.93 1.27 o 3 9 1 0.04 -0.15 0.19 o 4 9 1 2.47 2.36 0.18 o -4 10 1 25.52 23.49 0.66 o -3 10 1 72.03 74.41 1.84 o -2 10 1 1.59 2.03 0.21 o -1 10 1 2.13 2.27 0.21 o 0 10 1 0.11 0.13 0.18 o 1 10 1 59.28 53.98 1.19 o 2 10 1 14.18 17.52 0.50 o 3 10 1 0.08 0.14 0.17 o 4 10 1 117.37 132.03 3.26 o -3 11 1 296.96 322.34 7.38 o -2 11 1 9.40 9.04 0.36 o -1 11 1 0.01 0.05 0.14 o 0 11 1 103.64 108.65 2.49 o 1 11 1 1.65 1.70 0.18 o 2 11 1 1.54 1.64 0.19 o 3 11 1 13.53 15.47 0.50 o -2 12 1 27.64 28.49 1.01 o -1 12 1 0.28 0.48 0.14 o 0 12 1 37.52 35.45 0.94 o 1 12 1 0.01 0.08 0.13 o 2 12 1 0.04 0.12 0.12 o -1 13 1 0.09 0.10 0.13 o 0 13 1 0.53 0.67 0.12 o 1 13 1 55.09 54.25 1.66 o -6 0 2 44.40 48.65 1.54 o -4 0 2 145.52 134.80 3.21 o -2 0 2 27.98 25.92 0.86 o 0 0 2 66.42 54.95 1.50 o 2 0 2 0.14 -0.06 0.22 o 4 0 2 5.16 6.64 0.47 o 6 0 2 9.64 10.19 0.48 o -6 1 2 86.47 92.59 2.07 o -5 1 2 0.42 0.46 0.16 o -4 1 2 13.81 15.22 0.41 o -3 1 2 8.98 12.33 0.46 o -2 1 2 0.68 0.68 0.14 o -1 1 2 713.67 702.71 13.56 o 0 1 2 749.44 747.84 13.05 o 1 1 2 5546.37 5464.34 103.19 o 2 1 2 559.12 558.19 10.88 o 3 1 2 23.51 24.70 0.81 o 4 1 2 0.84 0.87 0.20 o 5 1 2 0.01 -0.20 0.20 o 6 1 2 42.34 50.32 1.12 o -6 2 2 55.13 55.74 1.52 o -5 2 2 16.76 17.19 0.45 o -4 2 2 51.16 49.85 1.07 o -3 2 2 3.63 2.85 0.26 o -2 2 2 193.73 205.62 3.91 o -1 2 2 0.18 1.36 0.26 o 0 2 2 595.02 579.36 11.97 o 1 2 2 3401.45 3309.91 63.75 o 2 2 2 0.58 0.56 0.19 o 3 2 2 4.22 4.10 0.38 o 4 2 2 82.51 84.44 1.63 o 5 2 2 8.01 8.70 0.36 o 6 2 2 1.34 1.09 0.15 o -6 3 2 18.08 18.41 0.63 o -5 3 2 81.25 79.32 1.49 o -4 3 2 6.85 7.52 0.28 o -3 3 2 16.92 19.01 0.61 o -2 3 2 1574.59 1688.31 32.58 o -1 3 2 586.93 535.80 9.96 o 0 3 2 1.52 1.81 0.15 o 1 3 2 356.31 371.07 7.27 o 2 3 2 302.56 302.61 5.74 o 3 3 2 13.93 14.55 0.69 o 4 3 2 7.91 7.27 0.39 o 5 3 2 198.61 228.78 4.06 o -5 4 2 1.63 1.39 0.18 o -4 4 2 0.72 0.62 0.18 o -3 4 2 29.34 28.81 0.91 o -2 4 2 2.56 3.73 0.28 o -1 4 2 158.65 160.57 3.57 o 0 4 2 556.38 580.42 10.39 o 1 4 2 1150.42 1245.83 24.12 o 2 4 2 165.68 179.35 3.68 o 3 4 2 73.69 74.18 2.37 o 4 4 2 26.14 23.75 0.71 o 5 4 2 23.02 25.25 0.68 o -5 5 2 0.56 0.60 0.15 o -4 5 2 3.96 4.67 0.42 o -3 5 2 2.98 5.54 0.59 o -2 5 2 3.75 4.24 0.37 o -1 5 2 209.89 197.79 4.43 o 0 5 2 11.86 11.17 0.38 o 1 5 2 903.14 1011.32 18.08 o 2 5 2 5.47 7.86 0.43 o 3 5 2 10.76 9.44 0.40 o 4 5 2 101.21 102.34 1.96 o 5 5 2 2.11 2.27 0.20 o -5 6 2 0.67 0.38 0.16 o -4 6 2 5.09 5.35 0.34 o -3 6 2 413.30 412.26 7.73 o -2 6 2 0.44 0.58 0.31 o -1 6 2 0.12 0.19 0.24 o 0 6 2 84.67 93.92 2.15 o 1 6 2 310.49 322.83 5.92 o 2 6 2 9.59 11.89 0.63 o 3 6 2 29.99 27.78 0.63 o 4 6 2 18.84 18.94 0.55 o 5 6 2 0.11 0.35 0.15 o -5 7 2 4.26 4.61 0.28 o -4 7 2 4.20 4.16 0.25 o -3 7 2 5.54 5.60 0.29 o -2 7 2 329.44 318.53 8.07 o -1 7 2 0.22 0.16 0.30 o 0 7 2 53.88 54.93 1.51 o 1 7 2 97.82 113.71 2.63 o 2 7 2 0.06 0.09 0.15 o 3 7 2 6.25 6.64 0.30 o 4 7 2 31.88 30.97 0.73 o 5 7 2 10.29 9.40 0.31 o -5 8 2 16.23 15.96 0.52 o -4 8 2 6.82 7.65 0.31 o -3 8 2 136.08 141.07 2.89 o -2 8 2 161.80 155.13 3.13 o -1 8 2 111.45 102.77 2.03 o 0 8 2 32.65 32.76 1.30 o 1 8 2 12.43 11.51 0.44 o 2 8 2 27.03 23.44 0.56 o 3 8 2 15.21 13.15 0.46 o 4 8 2 9.00 8.40 0.28 o -4 9 2 0.40 0.22 0.13 o -3 9 2 0.56 0.60 0.20 o -2 9 2 666.44 689.39 13.43 o -1 9 2 8.59 8.33 0.43 o 0 9 2 3.13 2.83 0.24 o 1 9 2 5.15 2.80 0.21 o 2 9 2 35.70 33.45 0.78 o 3 9 2 21.26 21.07 0.58 o 4 9 2 7.93 8.18 0.42 o -4 10 2 0.22 0.27 0.11 o -3 10 2 28.09 28.46 0.74 o -2 10 2 27.69 28.52 0.78 o -1 10 2 1.95 2.09 0.20 o 0 10 2 0.21 0.65 0.19 o 1 10 2 67.31 58.02 1.21 o 2 10 2 73.99 76.45 1.63 o 3 10 2 3.89 5.33 0.28 o 4 10 2 1.31 2.40 0.25 o -3 11 2 83.83 85.43 2.37 o -2 11 2 0.25 0.36 0.15 o -1 11 2 6.28 6.39 0.27 o 0 11 2 3.85 4.72 0.28 o 1 11 2 4.17 3.26 0.20 o 2 11 2 15.88 16.11 0.48 o 3 11 2 21.35 23.47 0.75 o -2 12 2 2.24 2.50 0.18 o -1 12 2 5.18 6.74 0.37 o 0 12 2 0.13 0.14 0.13 o 1 12 2 0.01 0.04 0.16 o 2 12 2 0.03 0.09 0.11 o -1 13 2 0.03 -0.05 0.11 o 0 13 2 4.07 2.99 0.25 o 1 13 2 23.12 23.80 1.23 o -5 0 3 37.86 35.90 1.03 o -3 0 3 627.56 657.57 19.08 o -1 0 3 676.87 660.57 17.31 o 1 0 3 377.94 398.46 9.74 o 3 0 3 3.35 1.88 0.50 o 5 0 3 60.74 68.17 2.23 o -6 1 3 3.18 2.44 0.19 o -5 1 3 60.68 59.98 1.26 o -4 1 3 0.67 0.47 0.17 o -3 1 3 29.15 27.57 0.78 o -2 1 3 0.09 0.33 0.16 o -1 1 3 809.45 778.41 13.85 o 0 1 3 8.88 8.44 0.27 o 1 1 3 261.28 265.83 5.23 o 2 1 3 122.83 115.30 2.40 o 3 1 3 5.24 5.79 0.40 o 4 1 3 2.83 2.75 0.28 o 5 1 3 13.43 12.55 0.66 o -6 2 3 11.46 10.17 0.44 o -5 2 3 349.40 352.29 6.93 o -4 2 3 0.70 0.33 0.17 o -3 2 3 109.90 119.66 2.53 o -2 2 3 273.16 322.32 7.02 o -1 2 3 108.39 115.39 2.23 o 0 2 3 16.56 15.18 0.39 o 1 2 3 64.28 60.94 1.26 o 2 2 3 1.62 2.36 0.34 o 3 2 3 84.81 88.49 3.38 o 4 2 3 17.78 18.13 0.84 o 5 2 3 61.46 64.39 1.30 o -6 3 3 66.69 63.81 1.91 o -5 3 3 2.15 3.71 0.26 o -4 3 3 128.98 126.21 2.57 o -3 3 3 47.00 55.53 1.40 o -2 3 3 131.75 137.32 2.95 o -1 3 3 4.23 3.75 0.22 o 0 3 3 389.76 341.70 5.93 o 1 3 3 16.62 12.17 0.45 o 2 3 3 3309.52 3527.51 71.39 o 3 3 3 62.65 60.94 1.74 o 4 3 3 58.11 65.36 1.70 o 5 3 3 40.82 47.88 1.11 o -5 4 3 195.60 191.58 3.65 o -4 4 3 4.55 4.19 0.27 o -3 4 3 63.89 68.41 2.06 o -2 4 3 458.83 503.99 10.36 o -1 4 3 561.16 562.26 10.97 o 0 4 3 5.72 4.37 0.23 o 1 4 3 48.06 53.55 1.09 o 2 4 3 509.83 517.04 11.27 o 3 4 3 2.15 2.86 0.28 o 4 4 3 8.95 8.64 0.42 o 5 4 3 146.30 159.01 3.21 o -5 5 3 2.93 3.75 0.24 o -4 5 3 1.54 1.65 0.19 o -3 5 3 3.01 3.29 0.30 o -2 5 3 267.71 282.29 5.94 o -1 5 3 52.76 56.37 1.30 o 0 5 3 99.10 100.17 1.97 o 1 5 3 33.11 45.45 0.98 o 2 5 3 1.89 1.47 0.33 o 3 5 3 123.12 111.73 2.02 o 4 5 3 8.84 7.52 0.35 o 5 5 3 38.19 37.85 0.86 o -5 6 3 13.22 14.09 0.48 o -4 6 3 20.78 21.96 0.83 o -3 6 3 8.75 8.15 0.38 o -2 6 3 5.35 6.47 0.54 o -1 6 3 9.79 8.43 0.47 o 0 6 3 5.77 3.81 0.33 o 1 6 3 0.14 0.33 0.20 o 2 6 3 60.37 56.50 1.64 o 3 6 3 1.53 0.96 0.19 o 4 6 3 7.70 7.53 0.34 o 5 6 3 1.94 1.98 0.20 o -5 7 3 26.71 27.68 0.78 o -4 7 3 0.02 -0.03 0.15 o -3 7 3 11.84 9.88 0.42 o -2 7 3 211.80 189.27 3.50 o -1 7 3 49.65 50.03 1.71 o 0 7 3 35.91 34.49 1.37 o 1 7 3 4.71 3.51 0.32 o 2 7 3 41.65 42.34 0.83 o 3 7 3 0.33 0.28 0.18 o 4 7 3 0.28 0.20 0.18 o 5 7 3 7.35 5.31 0.25 o -4 8 3 0.33 0.11 0.14 o -3 8 3 16.63 16.29 0.56 o -2 8 3 571.73 552.82 11.33 o -1 8 3 39.91 37.18 0.90 o 0 8 3 10.01 9.07 0.39 o 1 8 3 0.72 0.53 0.15 o 2 8 3 151.87 138.89 2.44 o 3 8 3 0.25 0.60 0.17 o 4 8 3 0.66 1.01 0.14 o -4 9 3 28.23 27.92 0.75 o -3 9 3 42.68 42.30 1.08 o -2 9 3 250.88 258.09 5.12 o -1 9 3 37.46 35.82 0.90 o 0 9 3 19.77 20.03 0.60 o 1 9 3 17.19 16.18 0.45 o 2 9 3 18.08 23.72 0.65 o 3 9 3 16.55 14.23 0.46 o 4 9 3 4.02 4.96 0.28 o -4 10 3 0.28 0.06 0.09 o -3 10 3 22.60 23.11 0.66 o -2 10 3 84.17 88.26 2.16 o -1 10 3 358.42 378.25 7.77 o 0 10 3 14.60 18.48 0.64 o 1 10 3 26.80 23.64 0.64 o 2 10 3 10.36 10.04 0.36 o 3 10 3 2.89 2.24 0.23 o -3 11 3 3.41 3.01 0.21 o -2 11 3 2.97 2.88 0.20 o -1 11 3 42.04 46.03 1.12 o 0 11 3 11.19 12.90 0.47 o 1 11 3 14.84 11.56 0.41 o 2 11 3 0.20 0.04 0.13 o 3 11 3 27.02 25.57 0.77 o -2 12 3 15.90 16.35 0.49 o -1 12 3 2.08 2.14 0.19 o 0 12 3 8.79 9.67 0.36 o 1 12 3 19.04 21.26 0.72 o 2 12 3 0.88 0.73 0.11 o -1 13 3 2.80 2.28 0.44 o 0 13 3 0.03 -0.06 0.08 o -6 0 4 6.67 5.06 0.38 o -4 0 4 337.14 318.09 8.49 o -2 0 4 129.52 117.41 3.55 o 0 0 4 1471.94 1537.20 40.20 o 2 0 4 13.71 9.38 0.54 o 4 0 4 0.46 0.25 0.32 o -6 1 4 0.00 0.06 0.13 o -5 1 4 0.04 0.01 0.16 o -4 1 4 36.18 36.65 0.87 o -3 1 4 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