#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:23:27 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287222 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519473.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_4519473 _cell_angle_alpha 107.438 _cell_angle_beta 100.588 _cell_angle_gamma 93.427 _cell_length_a 7.0591 _cell_length_b 9.8488 _cell_length_c 11.3976 _exptl_crystal_F_000 334.64 _reflns_d_resolution_high 0.7696 _cod_data_source_file S25_Pq-Br_0_74_Cl_1_26_2H2O_P-1.fcf _cod_data_source_block jw2262c _shelx_title ' jw2262c_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 3 0 0 438.48 441.20 18.17 o 5 0 0 2.53 2.01 0.10 o 6 0 0 791.53 793.05 12.87 o 7 0 0 25.66 23.16 0.55 o 8 0 0 268.74 269.96 6.50 o -9 1 0 139.35 120.95 10.90 o -8 1 0 1.45 2.38 0.19 o -7 1 0 275.54 276.42 5.77 o -6 1 0 137.55 137.78 2.60 o -5 1 0 1004.97 968.89 18.90 o -4 1 0 20.81 24.59 0.54 o -3 1 0 724.45 746.15 34.47 o -1 1 0 88.35 48.22 1.82 o 0 1 0 18.80 12.18 1.02 o 4 1 0 591.53 599.34 11.70 o 5 1 0 917.63 985.15 33.23 o 6 1 0 108.89 103.44 1.52 o 7 1 0 243.94 235.93 4.09 o 8 1 0 62.38 56.35 1.73 o -9 2 0 28.50 26.99 1.35 o -8 2 0 181.15 181.49 4.82 o -7 2 0 180.90 187.83 4.25 o -6 2 0 1170.96 1180.79 30.98 o -5 2 0 370.46 374.63 6.67 o -4 2 0 1311.83 1285.23 56.94 o -3 2 0 1422.24 1342.34 83.01 o 2 2 0 610.21 543.69 31.59 o 4 2 0 2014.70 2136.13 124.32 o 5 2 0 1311.27 1355.40 45.52 o 6 2 0 90.56 94.53 1.40 o 7 2 0 418.48 392.64 7.03 o 8 2 0 144.50 137.21 4.20 o -8 3 0 229.04 232.33 5.20 o -7 3 0 95.14 93.85 2.04 o -6 3 0 803.46 836.13 21.87 o -5 3 0 221.47 218.89 4.31 o -4 3 0 1070.01 1058.40 23.22 o -3 3 0 599.06 607.38 25.90 o 1 3 0 11.35 14.03 0.46 o 3 3 0 34.87 38.55 0.80 o 4 3 0 121.42 120.10 1.88 o 5 3 0 0.53 2.51 0.11 o 6 3 0 357.60 356.65 5.64 o 7 3 0 0.32 0.52 0.09 o 8 3 0 144.73 133.87 3.64 o -8 4 0 0.54 0.57 0.12 o -7 4 0 294.38 296.64 5.85 o -6 4 0 43.49 43.36 0.94 o -5 4 0 613.86 628.42 13.85 o -4 4 0 180.46 173.93 3.09 o -2 4 0 163.34 188.81 4.51 o -1 4 0 741.61 672.57 38.88 o 0 4 0 172.89 175.52 4.97 o 2 4 0 269.15 298.89 6.83 o 3 4 0 2766.67 2903.01 168.63 o 4 4 0 4.58 6.77 0.20 o 6 4 0 36.99 37.25 0.84 o 7 4 0 200.63 187.70 6.43 o 8 4 0 1.29 1.03 0.17 o -8 5 0 304.58 320.19 12.50 o -7 5 0 8.28 10.54 0.37 o -6 5 0 381.30 379.05 8.43 o -5 5 0 113.88 115.38 2.08 o -4 5 0 1128.92 1120.11 32.54 o -3 5 0 5.20 16.64 0.49 o -2 5 0 2247.45 2138.66 92.13 o -1 5 0 539.62 561.21 23.15 o 0 5 0 1594.36 1588.45 104.33 o 3 5 0 510.56 505.62 10.43 o 4 5 0 478.75 478.17 10.56 o 5 5 0 282.44 267.55 5.40 o 6 5 0 296.47 297.76 5.98 o 7 5 0 28.41 26.28 0.78 o -8 6 0 8.23 9.44 0.37 o -7 6 0 248.28 257.34 10.68 o -6 6 0 244.32 252.36 6.07 o -5 6 0 392.82 399.40 8.26 o -4 6 0 608.31 618.15 12.73 o -3 6 0 655.60 670.86 15.96 o -2 6 0 565.69 599.88 14.27 o -1 6 0 254.75 246.14 6.46 o 0 6 0 1443.46 1006.03 60.50 o 1 6 0 415.37 431.05 11.15 o 2 6 0 1043.40 1102.71 37.06 o 3 6 0 68.13 64.09 1.22 o 4 6 0 240.49 236.10 4.74 o 5 6 0 71.42 78.28 2.38 o 6 6 0 344.47 343.03 9.05 o 7 6 0 2.25 1.99 0.20 o -7 7 0 86.54 91.29 2.72 o -6 7 0 29.18 30.39 0.99 o -5 7 0 490.06 505.02 10.43 o -4 7 0 176.54 176.26 3.67 o -3 7 0 475.90 488.70 10.79 o -2 7 0 85.22 83.30 2.24 o -1 7 0 1116.74 1218.18 71.17 o 0 7 0 263.41 285.45 11.71 o 1 7 0 34.52 42.34 1.35 o 2 7 0 1317.73 1401.94 51.43 o 3 7 0 1027.90 1077.06 31.37 o 4 7 0 75.13 79.24 2.39 o 5 7 0 178.87 189.43 4.42 o 6 7 0 28.41 27.54 1.06 o -7 8 0 0.56 0.58 0.13 o -6 8 0 261.90 276.48 9.34 o -5 8 0 0.22 0.98 0.10 o -4 8 0 315.76 314.49 6.96 o -3 8 0 42.67 42.89 1.21 o -2 8 0 715.58 737.69 21.51 o -1 8 0 14.87 19.56 0.71 o 0 8 0 1695.80 1652.94 84.57 o 1 8 0 756.02 762.16 18.24 o 2 8 0 368.12 364.50 7.68 o 3 8 0 212.22 217.28 4.66 o 4 8 0 160.82 162.43 4.43 o 5 8 0 14.38 13.51 0.50 o 6 8 0 96.62 97.22 4.07 o -6 9 0 3.66 4.81 0.32 o -5 9 0 195.45 194.15 5.12 o -4 9 0 31.24 32.23 0.93 o -3 9 0 225.39 235.24 6.94 o -2 9 0 73.68 75.53 2.36 o -1 9 0 160.84 162.50 4.06 o 0 9 0 10.85 13.19 0.53 o 1 9 0 128.75 126.87 3.29 o 2 9 0 16.16 17.89 0.55 o 3 9 0 238.76 227.99 7.80 o 4 9 0 76.23 75.57 3.75 o 5 9 0 43.70 33.55 1.62 o -6 10 0 33.20 35.67 1.59 o -5 10 0 28.65 31.12 1.92 o -4 10 0 84.57 84.28 2.55 o -3 10 0 137.06 141.86 3.87 o -2 10 0 108.83 114.20 3.98 o -1 10 0 91.90 94.56 3.03 o 0 10 0 73.74 73.23 1.98 o 1 10 0 120.06 122.05 3.17 o 2 10 0 45.31 47.63 1.47 o 3 10 0 82.94 86.99 3.19 o 4 10 0 30.83 31.29 4.04 o -4 11 0 94.88 98.29 3.38 o -3 11 0 10.29 10.58 0.42 o -2 11 0 120.53 120.22 4.15 o -1 11 0 12.09 12.49 0.68 o 0 11 0 221.85 231.26 6.93 o 1 11 0 0.37 0.63 0.16 o 2 11 0 74.13 76.90 3.44 o -2 12 0 3.44 3.37 0.24 o -1 12 0 32.05 27.53 1.11 o 0 12 0 0.50 0.62 0.18 o -1 -12 1 28.31 31.39 1.24 o 0 -12 1 43.20 30.49 1.21 o 1 -12 1 1.12 2.67 0.27 o 2 -12 1 193.15 183.86 6.33 o 3 -12 1 43.42 45.55 1.45 o -3 -11 1 139.93 145.79 7.45 o -2 -11 1 32.11 27.52 1.05 o -1 -11 1 531.46 568.58 15.06 o 0 -11 1 133.01 135.80 3.82 o 1 -11 1 347.59 358.50 12.89 o 2 -11 1 241.13 239.96 7.28 o 3 -11 1 136.14 145.16 4.47 o 4 -11 1 49.37 47.95 1.97 o 5 -11 1 50.55 55.50 2.39 o -4 -10 1 57.34 56.44 3.07 o -3 -10 1 240.29 241.40 14.33 o -2 -10 1 156.14 157.75 4.21 o -1 -10 1 321.47 327.04 8.05 o 0 -10 1 65.08 62.33 2.08 o 1 -10 1 374.03 366.13 13.83 o 2 -10 1 345.62 344.25 9.14 o 3 -10 1 265.88 267.16 7.86 o 4 -10 1 272.32 261.99 8.14 o 5 -10 1 422.34 418.97 13.92 o 6 -10 1 35.02 35.28 1.39 o -5 -9 1 2.72 2.34 0.23 o -4 -9 1 287.48 297.04 10.59 o -3 -9 1 4.00 4.38 0.22 o -2 -9 1 226.13 231.27 5.32 o -1 -9 1 65.85 66.98 1.68 o 0 -9 1 340.05 351.76 9.43 o 1 -9 1 0.51 1.28 0.16 o 2 -9 1 635.49 648.42 16.90 o 3 -9 1 152.63 134.37 3.79 o 4 -9 1 163.29 177.48 4.70 o 5 -9 1 2.83 3.11 0.16 o 6 -9 1 170.37 179.48 5.26 o -6 -8 1 4.79 5.19 0.34 o -5 -8 1 234.99 246.39 7.71 o -4 -8 1 2.19 2.95 0.26 o -3 -8 1 345.10 338.71 8.74 o -2 -8 1 113.81 108.55 2.26 o -1 -8 1 1261.46 1284.61 55.21 o 0 -8 1 27.10 24.75 0.88 o 1 -8 1 614.38 667.33 17.43 o 2 -8 1 13.01 8.72 0.30 o 3 -8 1 543.41 537.01 12.80 o 4 -8 1 77.51 80.94 1.85 o 5 -8 1 227.81 227.51 4.74 o 6 -8 1 4.62 5.97 0.30 o 7 -8 1 154.94 155.08 4.56 o -6 -7 1 88.57 89.02 2.68 o -5 -7 1 99.75 101.01 2.69 o -4 -7 1 320.09 331.36 7.05 o -3 -7 1 339.51 347.78 5.95 o -2 -7 1 102.58 113.82 2.22 o -1 -7 1 643.88 659.88 23.72 o 0 -7 1 722.44 773.22 26.08 o 1 -7 1 324.40 341.11 9.26 o 2 -7 1 167.46 173.85 4.20 o 3 -7 1 427.22 449.32 9.92 o 4 -7 1 290.66 287.36 6.37 o 5 -7 1 231.73 233.57 4.85 o 6 -7 1 57.06 59.28 1.63 o 7 -7 1 297.74 308.96 9.03 o -7 -6 1 1.93 1.67 0.18 o -6 -6 1 111.26 108.89 2.20 o -5 -6 1 133.18 130.64 2.71 o -4 -6 1 90.80 95.14 1.77 o -3 -6 1 6.76 7.49 0.26 o -2 -6 1 585.07 606.52 12.55 o -1 -6 1 362.33 351.67 13.75 o 0 -6 1 322.44 327.83 7.23 o 1 -6 1 70.63 80.74 1.82 o 2 -6 1 397.75 377.02 8.99 o 3 -6 1 377.25 424.42 10.10 o 4 -6 1 428.38 422.89 9.70 o 5 -6 1 30.84 33.14 0.77 o 6 -6 1 4.18 6.15 0.26 o 7 -6 1 393.99 412.81 12.06 o 8 -6 1 100.89 100.84 2.99 o -7 -5 1 126.16 126.86 3.72 o -6 -5 1 50.70 52.46 0.93 o -5 -5 1 138.18 144.74 2.46 o -4 -5 1 13.13 13.01 0.25 o -3 -5 1 652.42 630.59 33.51 o -2 -5 1 57.00 54.00 0.93 o -1 -5 1 639.44 634.92 20.69 o 0 -5 1 5.05 5.36 0.21 o 1 -5 1 1663.54 1669.00 59.35 o 2 -5 1 616.92 721.55 42.06 o 3 -5 1 483.43 481.96 14.06 o 4 -5 1 6.47 7.89 0.34 o 5 -5 1 717.54 755.80 19.73 o 6 -5 1 192.57 198.42 4.45 o 7 -5 1 132.53 134.19 3.03 o 8 -5 1 41.63 42.86 1.48 o -8 -4 1 30.53 27.41 0.78 o -7 -4 1 8.66 9.14 0.27 o -6 -4 1 53.15 51.41 0.88 o -5 -4 1 10.76 11.55 0.25 o -4 -4 1 153.20 152.59 2.45 o -3 -4 1 92.96 87.07 1.32 o -2 -4 1 932.91 953.29 58.68 o -1 -4 1 0.27 1.04 0.14 o 0 -4 1 18.71 19.60 0.84 o 1 -4 1 0.81 4.96 0.18 o 2 -4 1 873.45 870.25 50.65 o 3 -4 1 18.88 20.25 0.60 o 4 -4 1 172.05 180.00 3.35 o 5 -4 1 29.89 32.27 0.75 o 6 -4 1 51.42 50.72 1.14 o 7 -4 1 22.83 22.80 0.56 o 8 -4 1 23.97 22.63 0.62 o -8 -3 1 32.20 30.19 0.84 o -7 -3 1 103.91 100.80 2.18 o -6 -3 1 2.36 3.41 0.11 o -5 -3 1 132.04 133.72 2.11 o -4 -3 1 543.97 544.37 11.21 o -3 -3 1 428.96 430.06 8.37 o -2 -3 1 16.00 15.80 0.59 o -1 -3 1 83.53 92.14 3.15 o 2 -3 1 603.33 585.25 24.09 o 3 -3 1 32.05 26.21 0.81 o 4 -3 1 39.53 37.45 0.70 o 5 -3 1 18.13 16.30 0.42 o 6 -3 1 6.58 8.56 0.29 o 7 -3 1 74.83 76.73 1.69 o 8 -3 1 14.40 13.38 0.41 o -8 -2 1 34.55 31.82 0.84 o -7 -2 1 11.13 11.66 0.27 o -6 -2 1 44.28 44.02 0.70 o -5 -2 1 39.27 41.51 0.67 o -4 -2 1 216.69 218.26 3.34 o -3 -2 1 55.37 64.56 2.82 o -2 -2 1 19.37 14.83 0.69 o 0 -2 1 24.23 28.49 1.39 o 2 -2 1 37.07 30.97 0.80 o 3 -2 1 506.03 464.63 12.16 o 4 -2 1 196.11 202.10 3.63 o 5 -2 1 736.70 757.76 15.03 o 6 -2 1 36.60 38.70 0.87 o 7 -2 1 66.84 68.82 1.52 o 8 -2 1 0.44 0.31 0.09 o -8 -1 1 3.26 3.27 0.18 o -7 -1 1 6.80 6.09 0.18 o -6 -1 1 93.87 97.20 1.48 o -5 -1 1 2.32 2.58 0.09 o -4 -1 1 74.89 75.67 1.13 o -3 -1 1 50.58 58.23 2.50 o -2 -1 1 85.75 104.56 5.68 o -1 -1 1 4.86 4.92 0.25 o 0 -1 1 6.14 11.07 0.66 o 1 -1 1 172.78 165.75 4.35 o 2 -1 1 32.91 37.83 0.95 o 3 -1 1 110.73 114.05 3.08 o 4 -1 1 119.87 129.92 2.09 o 5 -1 1 0.18 0.43 0.06 o 6 -1 1 30.77 28.48 0.59 o 7 -1 1 3.12 2.23 0.15 o 8 -1 1 1.21 1.02 0.12 o -9 0 1 0.54 0.59 0.08 o -8 0 1 0.63 0.50 0.09 o -7 0 1 0.03 0.11 0.04 o -6 0 1 48.04 48.53 0.81 o -5 0 1 1.57 1.38 0.08 o -4 0 1 2.01 1.48 0.08 o -3 0 1 32.22 28.50 1.15 o -1 0 1 5.31 4.47 0.15 o 0 0 1 7.11 8.56 0.32 o 1 0 1 147.89 142.38 4.80 o 2 0 1 0.62 1.93 0.13 o 3 0 1 24.73 29.97 1.07 o 4 0 1 65.89 65.85 1.06 o 5 0 1 17.92 18.73 0.35 o 6 0 1 1.95 1.55 0.11 o 7 0 1 3.40 3.57 0.18 o 8 0 1 0.58 0.58 0.09 o -9 1 1 5.50 4.15 0.28 o -8 1 1 0.36 0.21 0.07 o -7 1 1 10.43 10.31 0.28 o -6 1 1 234.24 242.37 3.98 o -5 1 1 1.04 1.57 0.08 o -4 1 1 4.52 7.39 0.19 o -3 1 1 81.55 96.38 2.60 o -2 1 1 1006.86 919.90 54.34 o -1 1 1 50.97 49.11 1.45 o 0 1 1 0.46 0.46 0.05 o 1 1 1 7.49 5.93 0.25 o 2 1 1 4.28 3.84 0.16 o 3 1 1 1.23 1.61 0.24 o 4 1 1 49.95 52.81 0.86 o 5 1 1 4.90 7.28 0.31 o 6 1 1 0.01 0.37 0.07 o 7 1 1 9.24 8.28 0.27 o 8 1 1 229.10 231.16 6.84 o -9 2 1 2.72 2.75 0.17 o -8 2 1 37.70 36.60 1.04 o -7 2 1 126.27 126.53 2.55 o -6 2 1 48.43 50.72 1.03 o -5 2 1 66.54 58.12 1.01 o -4 2 1 0.71 0.64 0.06 o -3 2 1 34.60 44.25 1.34 o -2 2 1 9.77 12.54 0.41 o -1 2 1 29.74 32.38 0.98 o 0 2 1 23.98 29.94 1.29 o 1 2 1 0.09 0.25 0.06 o 2 2 1 195.81 198.83 5.20 o 3 2 1 0.48 1.13 0.12 o 4 2 1 77.06 78.70 1.25 o 5 2 1 7.81 7.65 0.17 o 6 2 1 57.95 57.13 1.03 o 7 2 1 56.00 55.48 1.26 o 8 2 1 67.75 65.52 2.19 o -9 3 1 27.73 25.22 0.79 o -8 3 1 13.71 13.31 0.42 o -7 3 1 10.83 12.38 0.36 o -6 3 1 5.00 5.42 0.21 o -5 3 1 5.13 3.84 0.15 o -4 3 1 158.09 145.60 2.71 o -3 3 1 72.97 66.06 2.43 o -2 3 1 228.69 229.97 5.47 o -1 3 1 151.40 151.26 4.02 o 0 3 1 26.87 23.91 0.66 o 1 3 1 352.47 349.31 14.43 o 2 3 1 114.60 114.65 3.40 o 3 3 1 48.63 46.49 0.78 o 4 3 1 10.59 9.76 0.21 o 5 3 1 142.63 149.84 2.53 o 6 3 1 16.55 16.53 0.41 o 7 3 1 31.43 30.77 0.75 o 8 3 1 0.04 0.16 0.08 o -8 4 1 4.75 4.25 0.21 o -7 4 1 27.98 29.14 0.72 o -6 4 1 67.70 71.92 1.41 o -5 4 1 64.90 66.90 1.29 o -4 4 1 279.72 279.82 5.18 o -3 4 1 491.09 513.68 12.20 o -2 4 1 1.71 3.13 0.15 o -1 4 1 45.05 40.48 1.01 o 0 4 1 416.96 397.50 23.16 o 1 4 1 20.85 22.15 0.72 o 2 4 1 91.06 90.87 1.81 o 3 4 1 20.24 19.35 0.39 o 4 4 1 37.83 36.66 0.71 o 5 4 1 2.27 1.97 0.11 o 6 4 1 21.39 22.12 0.57 o 7 4 1 0.89 1.03 0.15 o -8 5 1 36.86 38.77 1.20 o -7 5 1 135.22 140.78 3.17 o -6 5 1 12.63 11.62 0.47 o -5 5 1 3.46 4.36 0.18 o -4 5 1 58.17 71.74 1.43 o -3 5 1 404.42 426.23 9.40 o -2 5 1 200.90 181.68 4.77 o 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