#------------------------------------------------------------------------------ #$Date: 2023-12-22 05:01:42 +0200 (Fri, 22 Dec 2023) $ #$Revision: 288500 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312371.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312371 _cell_angle_alpha 90.000 _cell_angle_beta 102.528 _cell_angle_gamma 90.000 _cell_length_a 10.7862 _cell_length_b 15.6320 _cell_length_c 11.9241 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8084 _cod_data_source_file rm5073nisoldipinesup5.hkl _cod_data_source_block nisoldipine _shelx_title ' 90852128_shelxt_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.38 _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 0 852.52 695.11 16.86 o 4 0 0 3994.76 4255.41 51.29 o 6 0 0 70.18 60.50 2.27 o 8 0 0 44.00 52.51 2.20 o 10 0 0 7.22 10.47 0.81 o 12 0 0 36.14 36.02 1.80 o 1 1 0 12.41 2.54 0.12 o 2 1 0 7410.18 7305.15 74.29 o 3 1 0 18.03 26.78 0.39 o 4 1 0 372.32 433.47 4.40 o 5 1 0 208.49 237.25 2.51 o 6 1 0 33.58 43.04 0.65 o 7 1 0 770.69 739.46 6.52 o 8 1 0 388.42 392.13 4.18 o 9 1 0 84.00 91.94 1.94 o 10 1 0 15.10 14.97 0.62 o 11 1 0 14.46 17.01 0.76 o 12 1 0 2.92 1.35 0.91 o 0 2 0 6025.66 6855.47 159.73 o 1 2 0 1047.51 1028.25 8.77 o 2 2 0 102.76 115.44 1.77 o 3 2 0 16.26 12.48 0.31 o 4 2 0 235.58 215.56 2.11 o 5 2 0 1574.61 1678.30 15.41 o 6 2 0 376.16 417.49 5.32 o 7 2 0 579.94 550.30 4.92 o 8 2 0 491.30 473.53 7.01 o 9 2 0 12.10 10.33 0.50 o 10 2 0 3.32 4.24 0.88 o 11 2 0 52.91 52.47 1.31 o 12 2 0 140.20 152.04 3.29 o 1 3 0 4476.72 3975.54 65.23 o 2 3 0 58.25 48.86 0.57 o 3 3 0 9.18 18.87 0.37 o 4 3 0 2795.81 2584.39 38.06 o 5 3 0 85.46 104.29 1.22 o 6 3 0 1.15 3.43 0.23 o 7 3 0 576.92 536.87 6.09 o 8 3 0 2.70 1.17 0.37 o 9 3 0 570.33 509.07 5.91 o 10 3 0 328.44 318.88 4.39 o 11 3 0 4.42 5.11 0.74 o 12 3 0 29.69 31.59 1.32 o 0 4 0 12379.38 14605.95 474.42 o 1 4 0 1014.70 845.09 9.87 o 2 4 0 5419.74 5448.17 60.13 o 3 4 0 301.69 262.78 2.70 o 4 4 0 1781.53 1748.26 18.94 o 5 4 0 47.57 41.13 0.59 o 6 4 0 385.52 437.32 5.18 o 7 4 0 25.35 29.58 0.64 o 8 4 0 351.94 345.80 4.34 o 9 4 0 908.21 836.88 9.42 o 10 4 0 7.16 6.99 0.57 o 11 4 0 209.16 232.67 3.84 o 12 4 0 17.88 17.33 0.79 o 1 5 0 0.42 0.50 0.12 o 2 5 0 2486.21 2050.48 18.72 o 3 5 0 60.70 35.86 0.62 o 4 5 0 3611.28 3768.97 40.64 o 5 5 0 5.20 8.99 0.34 o 6 5 0 425.87 504.46 5.20 o 7 5 0 192.45 211.44 2.93 o 8 5 0 30.13 26.79 0.60 o 9 5 0 167.34 148.90 4.13 o 10 5 0 14.88 11.69 0.55 o 11 5 0 26.79 26.51 1.50 o 12 5 0 1.10 1.32 0.54 o 0 6 0 1145.19 915.31 15.94 o 1 6 0 832.52 803.40 9.15 o 2 6 0 2319.66 2232.10 32.94 o 3 6 0 7258.29 7984.58 96.04 o 4 6 0 1331.98 1479.33 12.88 o 5 6 0 6.37 8.51 0.51 o 6 6 0 11.44 7.62 0.34 o 7 6 0 24.39 19.97 0.68 o 8 6 0 0.58 7.12 0.57 o 9 6 0 747.25 736.55 10.81 o 10 6 0 9.93 7.75 0.59 o 11 6 0 19.23 21.82 0.95 o 12 6 0 74.51 75.42 3.62 o 1 7 0 558.44 566.14 5.67 o 2 7 0 129.47 161.88 1.50 o 3 7 0 44.23 50.60 1.14 o 4 7 0 751.23 822.12 7.64 o 5 7 0 0.22 1.79 0.22 o 6 7 0 463.90 438.44 5.01 o 7 7 0 32.79 28.72 0.65 o 8 7 0 1061.02 1047.54 18.67 o 9 7 0 132.61 139.72 2.88 o 10 7 0 124.81 129.94 1.87 o 11 7 0 3.74 6.96 0.79 o 12 7 0 117.78 113.79 4.38 o 0 8 0 1089.66 936.12 16.55 o 1 8 0 856.58 807.13 18.57 o 2 8 0 2023.06 2042.53 22.31 o 3 8 0 453.52 511.73 4.81 o 4 8 0 81.66 102.36 2.75 o 5 8 0 0.16 2.83 0.26 o 6 8 0 40.79 38.05 0.96 o 7 8 0 1104.39 1101.21 24.52 o 8 8 0 0.32 1.63 0.58 o 9 8 0 8.94 11.35 0.53 o 10 8 0 10.64 11.75 0.56 o 11 8 0 58.73 70.49 2.58 o 1 9 0 2.64 3.68 0.43 o 2 9 0 154.63 124.00 1.62 o 3 9 0 126.60 107.35 1.37 o 4 9 0 1593.09 1586.15 17.31 o 5 9 0 17.95 21.08 0.52 o 6 9 0 11.21 4.78 0.36 o 7 9 0 37.70 35.09 1.35 o 8 9 0 15.04 13.71 0.61 o 9 9 0 49.82 51.04 0.99 o 10 9 0 35.50 37.72 1.88 o 11 9 0 12.54 11.22 0.65 o 0 10 0 85.92 80.24 2.36 o 1 10 0 0.12 4.55 0.34 o 2 10 0 11.45 14.49 0.50 o 3 10 0 563.53 572.14 6.30 o 4 10 0 324.05 351.56 4.84 o 5 10 0 44.08 48.17 0.81 o 6 10 0 3.24 7.74 0.40 o 7 10 0 81.90 81.48 1.74 o 8 10 0 89.39 96.33 3.32 o 9 10 0 100.54 121.21 3.89 o 10 10 0 0.01 0.34 0.42 o 11 10 0 5.62 5.88 0.91 o 1 11 0 46.18 44.88 1.13 o 2 11 0 782.16 575.49 107.78 o 3 11 0 21.01 22.45 1.02 o 4 11 0 0.01 0.15 0.23 o 5 11 0 18.96 13.75 0.55 o 6 11 0 18.05 17.71 0.60 o 7 11 0 4.71 6.53 0.41 o 8 11 0 84.56 70.80 2.34 o 9 11 0 17.70 18.05 1.68 o 10 11 0 84.46 94.28 1.61 o 0 12 0 490.39 487.64 12.45 o 1 12 0 6.24 4.58 0.33 o 2 12 0 387.53 370.76 4.07 o 3 12 0 0.12 0.87 0.21 o 4 12 0 343.07 330.05 9.51 o 5 12 0 43.35 36.97 1.07 o 6 12 0 12.08 12.62 0.54 o 7 12 0 0.84 0.78 0.47 o 8 12 0 3.21 2.36 0.51 o 9 12 0 106.28 108.40 5.08 o 10 12 0 33.46 34.17 1.74 o 1 13 0 56.48 59.62 1.14 o 2 13 0 72.23 65.08 1.48 o 3 13 0 76.43 75.84 4.44 o 4 13 0 230.05 198.56 5.50 o 5 13 0 126.00 103.51 1.94 o 6 13 0 69.59 56.06 2.47 o 7 13 0 86.95 71.13 3.28 o 8 13 0 12.95 12.77 0.81 o 9 13 0 61.02 63.81 2.86 o 0 14 0 608.33 617.71 15.62 o 1 14 0 415.58 411.15 10.30 o 2 14 0 0.06 0.22 0.43 o 3 14 0 269.07 253.98 4.02 o 4 14 0 166.57 154.32 4.61 o 5 14 0 5.03 7.00 1.21 o 6 14 0 0.35 1.16 0.36 o 7 14 0 3.96 2.49 0.56 o 8 14 0 4.37 2.25 0.46 o 1 15 0 687.56 618.46 36.13 o 2 15 0 20.71 29.76 1.15 o 3 15 0 201.01 205.43 12.25 o 4 15 0 26.96 28.26 1.19 o 5 15 0 6.24 8.30 0.69 o 6 15 0 0.67 0.81 0.28 o 7 15 0 31.26 27.20 3.06 o 0 16 0 234.70 227.32 29.27 o 1 16 0 272.68 272.03 19.39 o 2 16 0 49.06 51.68 4.63 o 3 16 0 141.79 127.27 3.98 o 4 16 0 8.71 7.88 0.67 o 5 16 0 5.29 6.44 0.62 o 6 16 0 23.44 27.93 1.47 o 1 17 0 246.45 241.46 14.46 o 2 17 0 4.80 6.24 0.97 o 3 17 0 26.95 25.51 1.47 o 5 17 0 12.88 14.14 1.25 o 0 18 0 95.16 95.92 10.61 o 1 18 0 17.32 19.69 1.06 o 2 18 0 8.91 9.66 0.81 o 3 18 0 74.92 75.07 2.74 o 4 18 0 14.39 13.57 1.09 o 1 19 0 0.03 0.33 0.46 o -11 0 1 29.34 22.75 1.06 o -9 0 1 205.57 263.43 10.07 o -7 0 1 44.87 59.45 1.84 o -5 0 1 5261.76 5267.14 79.85 o -3 0 1 27.29 31.38 0.60 o -1 0 1 10938.70 9694.63 386.59 o 1 0 1 25022.42 18036.86 1375.09 o 3 0 1 638.92 553.81 7.86 o 5 0 1 96.65 92.64 1.38 o 7 0 1 118.54 97.50 1.53 o 9 0 1 16.55 14.48 1.18 o 11 0 1 15.54 17.48 1.41 o -12 1 1 264.20 256.34 4.17 o -11 1 1 34.29 31.87 0.99 o -10 1 1 69.25 70.04 2.20 o -9 1 1 312.24 327.77 3.95 o -8 1 1 1.66 3.92 0.34 o -7 1 1 456.03 419.40 4.34 o -6 1 1 412.24 477.98 5.40 o -5 1 1 241.84 268.28 3.06 o -4 1 1 34.48 44.03 0.59 o -3 1 1 416.07 314.90 3.04 o -2 1 1 669.98 613.77 6.99 o -1 1 1 4084.77 4372.85 37.15 o 0 1 1 6638.65 6381.67 704.41 o 1 1 1 1531.22 1565.04 16.87 o 2 1 1 268.01 265.71 2.49 o 3 1 1 8603.24 8613.07 78.29 o 4 1 1 483.91 480.85 5.26 o 5 1 1 4606.94 4880.97 58.86 o 6 1 1 255.13 260.58 2.79 o 7 1 1 2.46 3.02 0.30 o 8 1 1 559.77 486.62 5.10 o 9 1 1 3.37 7.65 0.59 o 10 1 1 417.99 375.72 7.11 o 11 1 1 371.82 352.66 6.69 o 12 1 1 21.22 23.10 1.57 o -12 2 1 0.17 0.16 0.50 o -11 2 1 11.87 8.62 0.54 o -10 2 1 28.32 22.22 0.71 o -9 2 1 46.78 52.95 0.98 o -8 2 1 649.94 667.13 8.76 o -7 2 1 178.83 189.98 2.90 o -6 2 1 15.09 22.09 1.65 o -5 2 1 382.19 374.41 3.85 o -4 2 1 8.20 8.78 0.18 o -3 2 1 2007.47 1854.85 22.30 o -2 2 1 321.51 412.73 6.13 o -1 2 1 737.35 755.70 24.15 o 0 2 1 2009.91 2096.78 43.99 o 1 2 1 1554.06 1437.11 13.10 o 2 2 1 3150.12 2694.95 24.54 o 3 2 1 80.75 44.19 0.82 o 4 2 1 777.33 906.92 11.11 o 5 2 1 128.38 161.68 2.15 o 6 2 1 386.30 396.67 3.84 o 7 2 1 187.48 197.81 2.07 o 8 2 1 272.49 281.09 3.38 o 9 2 1 8.25 8.13 0.47 o 10 2 1 121.65 117.23 2.64 o 11 2 1 24.73 21.92 1.03 o 12 2 1 57.23 61.84 2.44 o -13 3 1 22.87 24.63 1.56 o -12 3 1 27.08 28.19 1.23 o -11 3 1 202.24 205.46 3.44 o -10 3 1 553.84 542.81 6.31 o -9 3 1 2697.33 2634.19 37.76 o -8 3 1 591.37 561.81 5.84 o -7 3 1 165.70 145.51 1.88 o -6 3 1 4109.69 4056.21 51.42 o -5 3 1 70.07 85.72 1.19 o -4 3 1 29.38 31.33 0.66 o -3 3 1 548.76 480.38 4.83 o -2 3 1 702.80 590.27 11.47 o -1 3 1 624.46 704.31 9.23 o 0 3 1 403.40 307.47 4.31 o 1 3 1 2822.30 2771.71 25.23 o 2 3 1 1489.76 1398.61 12.79 o 3 3 1 164.09 181.65 1.77 o 4 3 1 2444.13 2351.40 25.44 o 5 3 1 175.34 195.73 1.97 o 6 3 1 667.55 710.17 11.46 o 7 3 1 12.45 9.78 0.33 o 8 3 1 194.02 190.01 2.21 o 9 3 1 272.99 278.07 6.43 o 10 3 1 0.66 1.39 0.76 o 11 3 1 0.47 1.01 0.55 o 12 3 1 27.06 29.25 1.85 o -12 4 1 47.55 42.61 1.49 o -11 4 1 103.30 108.78 2.55 o -10 4 1 67.36 69.54 1.19 o -9 4 1 121.31 114.00 2.94 o -8 4 1 497.92 485.08 7.40 o -7 4 1 663.70 636.42 7.98 o -6 4 1 16.10 17.26 0.82 o -5 4 1 2082.19 2388.50 23.63 o -4 4 1 254.75 249.74 2.92 o -3 4 1 678.23 614.18 8.66 o -2 4 1 391.26 489.48 5.36 o -1 4 1 324.58 475.65 5.82 o 0 4 1 3835.87 3537.30 63.95 o 1 4 1 7479.75 7175.21 73.62 o 2 4 1 4764.74 4522.87 36.29 o 3 4 1 153.99 127.19 1.29 o 4 4 1 4034.42 4382.10 52.80 o 5 4 1 51.69 85.26 1.05 o 6 4 1 15.29 21.52 0.49 o 7 4 1 792.88 741.52 9.10 o 8 4 1 39.33 49.98 2.16 o 9 4 1 16.70 16.91 0.59 o 10 4 1 725.77 674.68 7.75 o 11 4 1 230.85 220.06 3.68 o 12 4 1 213.53 237.31 4.86 o -12 5 1 80.35 87.85 1.83 o -11 5 1 250.35 259.49 5.64 o -10 5 1 233.70 227.41 2.91 o -9 5 1 79.43 67.34 1.13 o -8 5 1 111.13 103.35 1.77 o -7 5 1 95.63 100.93 1.28 o -6 5 1 109.96 132.33 1.55 o -5 5 1 142.11 156.00 1.82 o -4 5 1 2641.06 2791.07 33.73 o -3 5 1 512.70 641.59 8.85 o -2 5 1 3853.53 3812.92 45.93 o -1 5 1 173.94 92.93 1.82 o 0 5 1 99.75 66.64 0.76 o 1 5 1 322.77 260.32 2.44 o 2 5 1 162.60 147.64 2.64 o 3 5 1 14.21 14.41 0.47 o 4 5 1 63.67 59.42 1.23 o 5 5 1 7.62 8.25 0.30 o 6 5 1 22.18 20.71 0.49 o 7 5 1 313.94 294.32 3.20 o 8 5 1 2113.84 2089.31 30.50 o 9 5 1 432.65 412.29 8.09 o 10 5 1 33.39 28.14 1.28 o 11 5 1 0.00 0.65 0.47 o 12 5 1 36.44 53.98 2.21 o -12 6 1 35.51 33.17 1.45 o -11 6 1 109.07 111.97 4.27 o -10 6 1 129.33 129.87 2.09 o -9 6 1 178.07 188.55 2.47 o -8 6 1 7.59 7.11 0.47 o -7 6 1 42.67 49.56 1.04 o -6 6 1 2033.81 2114.19 23.09 o -5 6 1 761.13 779.49 9.64 o 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o 8 7 1 796.15 801.01 11.72 o 9 7 1 6.27 6.39 0.51 o 10 7 1 1.04 2.09 0.43 o 11 7 1 49.21 48.15 2.52 o -11 8 1 3.36 1.30 0.47 o -10 8 1 193.79 188.36 2.51 o -9 8 1 11.02 10.37 0.80 o -8 8 1 120.85 126.39 2.98 o -7 8 1 23.58 19.12 0.54 o -6 8 1 26.13 20.35 0.53 o -5 8 1 1299.65 1438.09 14.67 o -4 8 1 0.82 0.89 0.19 o -3 8 1 1521.16 1496.77 14.86 o -2 8 1 80.24 78.09 1.55 o -1 8 1 532.69 484.50 5.38 o 0 8 1 199.59 203.77 2.42 o 1 8 1 56.03 67.34 1.20 o 2 8 1 2198.94 2590.14 31.46 o 3 8 1 485.80 490.62 4.62 o 4 8 1 57.02 59.20 0.74 o 5 8 1 328.53 325.36 4.25 o 6 8 1 111.92 93.26 1.73 o 7 8 1 7.34 8.18 0.51 o 8 8 1 978.41 981.06 23.14 o 9 8 1 10.39 11.14 0.53 o 10 8 1 68.95 68.77 1.73 o 11 8 1 73.39 80.29 2.95 o -11 9 1 113.06 121.32 2.28 o -10 9 1 5.10 7.99 0.65 o -9 9 1 36.92 36.23 0.92 o -8 9 1 185.44 163.95 5.10 o -7 9 1 114.17 105.53 2.91 o -6 9 1 221.04 204.67 3.23 o -5 9 1 1.95 3.32 0.32 o -4 9 1 331.27 348.29 6.46 o -3 9 1 753.56 719.71 8.89 o -2 9 1 379.98 347.80 7.24 o -1 9 1 438.07 402.72 3.83 o 0 9 1 35.09 28.98 0.62 o 1 9 1 166.91 158.11 2.12 o 2 9 1 5.87 3.32 0.52 o 3 9 1 198.07 192.23 2.86 o 4 9 1 221.65 193.32 3.56 o 5 9 1 19.12 14.55 0.42 o 6 9 1 1.55 1.15 0.41 o 7 9 1 795.24 784.61 23.28 o 8 9 1 23.57 30.45 1.07 o 9 9 1 2.92 3.16 0.44 o 10 9 1 49.45 47.92 1.22 o 11 9 1 12.83 17.28 1.01 o -11 10 1 2.10 2.03 0.44 o -10 10 1 23.30 21.46 0.83 o -9 10 1 0.34 2.04 0.51 o -8 10 1 110.79 111.26 2.09 o -7 10 1 166.74 144.96 3.19 o -6 10 1 11.21 10.88 0.46 o -5 10 1 680.61 764.78 8.52 o -4 10 1 1487.55 1457.23 41.41 o -3 10 1 324.09 329.44 7.58 o -2 10 1 2.32 3.79 0.41 o -1 10 1 91.02 80.08 1.53 o 0 10 1 39.69 25.36 0.62 o 1 10 1 11.33 15.31 0.73 o 2 10 1 316.40 301.15 3.48 o 3 10 1 263.25 248.16 3.70 o 4 10 1 187.08 195.24 3.24 o 5 10 1 2.21 4.82 0.50 o 6 10 1 3.23 2.59 0.61 o 7 10 1 228.45 238.14 6.80 o 8 10 1 125.95 126.02 3.80 o 9 10 1 664.74 663.59 9.74 o 10 10 1 90.22 101.28 2.73 o -10 11 1 52.50 42.04 2.40 o -9 11 1 15.61 17.07 0.82 o -8 11 1 7.04 5.20 0.47 o -7 11 1 61.57 46.22 1.08 o -6 11 1 0.98 4.73 0.37 o -5 11 1 0.17 0.37 0.30 o -4 11 1 189.62 165.13 2.07 o -3 11 1 712.28 675.94 18.02 o -2 11 1 50.49 43.90 2.27 o -1 11 1 134.85 135.26 1.91 o 0 11 1 46.77 59.13 1.59 o 1 11 1 420.31 446.98 4.64 o 2 11 1 27.28 27.19 0.51 o 3 11 1 257.56 256.07 4.18 o 4 11 1 564.26 458.45 16.62 o 5 11 1 71.31 63.80 2.14 o 6 11 1 411.19 432.95 6.47 o 7 11 1 1004.67 946.06 25.51 o 8 11 1 22.24 22.25 0.91 o 9 11 1 1.30 3.49 0.43 o 10 11 1 2.07 3.78 0.50 o -10 12 1 110.98 134.81 10.39 o -9 12 1 160.07 173.09 6.36 o -8 12 1 12.00 11.27 0.52 o -7 12 1 6.95 8.66 0.50 o -6 12 1 156.27 152.97 2.62 o -5 12 1 12.50 17.13 0.49 o -4 12 1 238.17 202.54 8.62 o -3 12 1 43.52 51.86 1.67 o -2 12 1 388.54 245.16 46.30 o -1 12 1 193.27 175.35 2.48 o 0 12 1 285.68 305.70 7.83 o 1 12 1 97.05 101.65 1.52 o 2 12 1 11.16 8.06 0.36 o 3 12 1 295.28 268.51 5.72 o 4 12 1 114.33 101.43 2.64 o 5 12 1 222.13 194.82 6.18 o 6 12 1 0.06 0.57 0.41 o 7 12 1 1.44 1.76 0.52 o 8 12 1 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