#------------------------------------------------------------------------------ #$Date: 2024-03-21 17:39:32 +0200 (Thu, 21 Mar 2024) $ #$Revision: 290575 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/00/04/3000467.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_3000467 _cell_angle_alpha 95.501 _cell_angle_beta 93.318 _cell_angle_gamma 107.373 _cell_length_a 6.7020 _cell_length_b 9.8320 _cell_length_c 13.1889 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file mag31.fcf _cod_data_source_block mag31 _shelx_title ' mag31 in P-1 #2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.59 _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 3749.85 3696.09 81.79 o 4 0 0 51.37 53.66 1.61 o 5 0 0 300.88 331.74 8.44 o 6 0 0 339.58 369.43 10.50 o 7 0 0 5.34 5.11 1.53 o -7 1 0 5.41 12.07 1.76 o -6 1 0 117.59 113.68 4.22 o -5 1 0 750.73 780.20 21.43 o -4 1 0 546.39 575.57 12.31 o -3 1 0 2098.23 1951.42 43.56 o -2 1 0 17566.89 20390.29 1060.80 o -1 1 0 3814.61 4020.54 171.78 o 0 1 0 8037.89 7038.55 195.36 o 1 1 0 9474.57 10987.74 514.14 o 2 1 0 772.37 771.93 18.56 o 3 1 0 868.02 900.21 19.76 o 4 1 0 3460.33 3735.43 81.82 o 5 1 0 390.47 406.97 9.38 o 6 1 0 306.15 337.63 11.36 o 7 1 0 85.44 94.03 4.14 o -7 2 0 507.86 558.53 18.08 o -6 2 0 9.37 10.40 1.58 o -5 2 0 741.88 723.16 16.91 o -4 2 0 11812.13 11769.90 290.98 o -3 2 0 879.80 848.22 19.98 o -2 2 0 15136.80 16593.31 566.10 o -1 2 0 4733.05 5118.72 167.88 o 0 2 0 1437.51 1148.31 32.02 o 1 2 0 116.61 156.45 7.29 o 2 2 0 2048.16 1928.01 34.10 o 3 2 0 6.13 3.31 1.24 o 4 2 0 258.33 288.39 6.14 o 5 2 0 867.18 917.50 30.21 o 6 2 0 6.96 8.58 2.00 o 7 2 0 80.54 67.23 5.27 o -7 3 0 702.52 714.21 22.97 o -6 3 0 2830.85 2927.65 74.38 o -5 3 0 52.62 53.52 2.29 o -4 3 0 5702.92 5683.06 121.50 o -3 3 0 6945.92 6687.08 172.54 o -2 3 0 13.28 13.23 0.95 o -1 3 0 99.32 82.22 3.38 o 0 3 0 4732.50 5260.06 169.50 o 1 3 0 1421.68 1283.21 28.46 o 2 3 0 1997.71 2082.85 42.42 o 3 3 0 744.56 819.28 16.88 o 4 3 0 27.99 30.42 1.60 o 5 3 0 78.73 86.11 4.62 o 6 3 0 62.29 67.76 4.52 o -7 4 0 71.20 64.20 3.11 o -6 4 0 3860.66 3991.50 101.35 o -5 4 0 1881.31 1721.30 48.33 o -4 4 0 2.05 3.75 0.83 o -3 4 0 4205.46 4189.08 98.02 o -2 4 0 4192.81 4097.65 85.80 o -1 4 0 494.83 419.95 29.49 o 0 4 0 4300.06 4372.78 122.30 o 1 4 0 929.80 898.25 18.67 o 2 4 0 112.75 99.65 2.82 o 3 4 0 721.31 766.91 15.89 o 4 4 0 19.34 18.35 3.69 o 5 4 0 0.02 4.81 2.59 o 6 4 0 28.78 25.05 3.52 o -7 5 0 1055.08 1029.94 37.59 o -6 5 0 49.30 49.95 4.80 o -5 5 0 212.38 210.65 6.02 o -4 5 0 618.07 573.32 15.05 o -3 5 0 361.79 347.16 7.68 o -2 5 0 5515.10 6168.08 120.15 o -1 5 0 3278.83 3499.83 155.31 o 0 5 0 233.63 255.89 6.34 o 1 5 0 956.83 1026.78 21.67 o 2 5 0 334.53 365.10 8.58 o 3 5 0 43.70 46.64 2.12 o 4 5 0 64.12 64.51 2.72 o 5 5 0 11.25 2.04 1.69 o -7 6 0 803.78 794.53 41.38 o -6 6 0 573.22 574.17 18.59 o -5 6 0 321.06 285.34 8.54 o -4 6 0 1984.43 2052.82 52.34 o -3 6 0 1043.17 1081.73 23.39 o -2 6 0 202.29 224.36 4.76 o -1 6 0 576.80 628.76 17.30 o 0 6 0 22.68 23.90 1.47 o 1 6 0 9.34 9.89 1.31 o 2 6 0 289.51 245.03 7.19 o 3 6 0 29.18 24.75 1.87 o 4 6 0 0.18 4.72 1.99 o 5 6 0 29.41 4.75 1.74 o -7 7 0 0.08 3.34 1.46 o -6 7 0 1165.32 1268.95 40.38 o -5 7 0 871.50 890.80 27.96 o -4 7 0 93.82 113.91 3.84 o -3 7 0 1040.22 1135.12 29.35 o -2 7 0 449.20 466.92 9.57 o -1 7 0 0.43 1.80 0.83 o 0 7 0 224.60 238.29 8.56 o 1 7 0 97.31 106.70 9.23 o 2 7 0 1.82 3.91 1.42 o 3 7 0 44.08 27.82 1.98 o 4 7 0 25.26 11.66 2.85 o -7 8 0 472.52 405.94 13.04 o -6 8 0 162.10 168.95 8.23 o -5 8 0 500.10 532.74 17.46 o -4 8 0 35.78 47.63 2.85 o -3 8 0 95.76 107.93 3.11 o -2 8 0 250.28 276.57 6.21 o -1 8 0 189.15 190.93 7.61 o 0 8 0 13.43 21.97 8.79 o 1 8 0 120.13 83.83 3.60 o 2 8 0 31.83 21.17 1.76 o 3 8 0 40.29 29.81 1.79 o -6 9 0 160.80 158.26 5.93 o -5 9 0 15.23 19.96 2.42 o -4 9 0 196.66 210.41 7.61 o -3 9 0 53.77 72.59 3.07 o -2 9 0 60.62 60.78 2.17 o -1 9 0 219.95 223.48 5.95 o 0 9 0 25.62 16.68 1.50 o 1 9 0 12.28 6.03 1.58 o 2 9 0 68.81 36.83 1.85 o -5 10 0 230.99 225.09 9.61 o -4 10 0 61.17 66.50 3.69 o -3 10 0 71.57 72.84 4.12 o -2 10 0 148.63 135.38 4.34 o -1 10 0 36.18 23.35 1.38 o 0 10 0 36.67 11.77 1.27 o 1 10 0 2.84 3.11 1.37 o -4 11 0 46.12 54.05 4.39 o -3 11 0 53.34 44.38 3.95 o -2 11 0 56.78 37.21 2.83 o -1 11 0 10.72 5.42 1.62 o 0 11 0 2.47 1.35 1.22 o 0 -11 1 13.41 3.75 1.22 o 1 -11 1 32.93 10.63 1.42 o 2 -11 1 2.99 4.83 5.27 o 3 -11 1 12.16 8.35 2.64 o 4 -11 1 95.22 86.56 5.27 o -1 -10 1 28.62 12.32 2.69 o 0 -10 1 1.94 3.23 1.07 o 1 -10 1 12.79 3.87 1.24 o 2 -10 1 131.82 129.09 3.95 o 3 -10 1 3.09 4.65 4.17 o 4 -10 1 96.16 101.18 5.06 o 5 -10 1 394.05 419.61 13.84 o -3 -9 1 21.06 7.85 2.11 o -2 -9 1 0.03 0.78 1.09 o -1 -9 1 4.25 12.36 2.92 o 0 -9 1 50.53 40.52 1.93 o 1 -9 1 4.98 5.07 1.11 o 2 -9 1 202.62 202.84 5.60 o 3 -9 1 213.35 215.82 6.54 o 4 -9 1 46.78 50.67 3.73 o 5 -9 1 519.53 514.08 17.08 o 6 -9 1 296.24 282.93 9.52 o -3 -8 1 2.03 18.56 3.95 o -2 -8 1 47.21 38.31 1.89 o -1 -8 1 19.84 25.98 2.54 o 0 -8 1 75.10 74.18 2.82 o 1 -8 1 112.21 100.84 3.20 o 2 -8 1 69.47 85.92 2.71 o 3 -8 1 540.04 569.92 12.25 o 4 -8 1 210.07 212.13 9.64 o 5 -8 1 34.29 38.73 2.44 o 6 -8 1 751.46 719.36 34.23 o 7 -8 1 109.38 93.03 3.79 o -4 -7 1 32.72 18.25 1.90 o -3 -7 1 8.93 5.49 1.50 o -2 -7 1 125.94 113.46 4.21 o -1 -7 1 191.04 170.10 5.79 o 0 -7 1 316.06 354.17 11.58 o 1 -7 1 1331.22 1426.28 32.72 o 2 -7 1 596.55 634.83 14.70 o 3 -7 1 16.22 17.22 1.25 o 4 -7 1 156.24 169.84 5.29 o 5 -7 1 82.44 87.92 3.70 o 6 -7 1 190.43 192.18 6.90 o 7 -7 1 634.43 573.28 24.38 o -5 -6 1 11.92 17.07 3.95 o -4 -6 1 108.38 84.17 2.96 o -3 -6 1 35.99 36.04 2.28 o -2 -6 1 34.93 32.12 1.87 o -1 -6 1 1100.70 1118.74 43.38 o 0 -6 1 79.84 81.12 3.15 o 1 -6 1 258.12 246.72 7.65 o 2 -6 1 4152.77 4431.22 102.37 o 3 -6 1 351.78 365.42 8.09 o 4 -6 1 327.19 313.31 8.57 o 5 -6 1 2452.28 2454.49 98.61 o 6 -6 1 282.41 290.53 9.79 o 7 -6 1 210.80 207.17 8.08 o -5 -5 1 0.76 1.32 1.27 o -4 -5 1 20.08 23.74 2.28 o -3 -5 1 315.52 288.00 8.24 o -2 -5 1 29.08 23.32 1.56 o -1 -5 1 40.59 34.59 3.42 o 0 -5 1 743.14 730.37 17.24 o 1 -5 1 2205.90 2357.79 50.14 o 2 -5 1 415.42 415.46 9.96 o 3 -5 1 2111.41 2188.92 55.56 o 4 -5 1 276.64 273.36 7.44 o 5 -5 1 1853.73 1798.61 50.80 o 6 -5 1 4947.67 5142.37 169.43 o 7 -5 1 241.18 233.38 10.73 o -6 -4 1 52.99 41.30 3.95 o -5 -4 1 141.90 151.54 5.05 o -4 -4 1 2.20 2.32 2.20 o -3 -4 1 59.13 53.13 2.55 o -2 -4 1 1330.33 1491.56 32.92 o -1 -4 1 291.29 244.59 7.56 o 0 -4 1 26.53 51.29 1.72 o 1 -4 1 1915.23 1936.78 61.54 o 2 -4 1 95.03 133.73 3.45 o 3 -4 1 3539.95 3376.14 73.09 o 4 -4 1 4527.98 4391.63 101.96 o 5 -4 1 446.55 451.51 13.06 o 6 -4 1 1218.32 1209.17 31.06 o 7 -4 1 741.12 784.54 25.18 o -6 -3 1 3.22 17.24 5.81 o -5 -3 1 262.92 262.99 6.39 o -4 -3 1 873.00 940.69 21.13 o -3 -3 1 393.10 437.29 8.63 o -2 -3 1 186.26 184.91 3.85 o -1 -3 1 5704.77 5909.81 134.74 o 0 -3 1 272.32 322.12 9.35 o 1 -3 1 806.61 803.48 26.56 o 2 -3 1 7198.95 6714.00 130.03 o 3 -3 1 802.84 747.24 17.70 o 4 -3 1 4903.29 4897.92 111.65 o 5 -3 1 959.69 893.08 22.62 o 6 -3 1 164.71 171.14 5.39 o 7 -3 1 310.72 324.56 10.86 o -7 -2 1 7.57 3.65 2.43 o -6 -2 1 191.12 209.96 9.06 o -5 -2 1 253.25 299.18 17.58 o -4 -2 1 442.37 470.86 9.27 o -3 -2 1 628.64 665.11 13.73 o -2 -2 1 39.38 46.74 1.34 o -1 -2 1 24767.38 27755.53 1060.21 o 0 -2 1 9091.35 9903.39 309.14 o 1 -2 1 133.27 173.13 4.95 o 2 -2 1 12764.96 13538.39 475.76 o 3 -2 1 2906.14 2749.84 64.00 o 4 -2 1 25.22 23.00 1.25 o 5 -2 1 801.32 778.31 18.18 o 6 -2 1 319.63 345.49 11.54 o 7 -2 1 145.64 141.08 7.78 o -7 -1 1 8.18 14.94 2.31 o -6 -1 1 55.82 54.71 2.75 o -5 -1 1 1218.78 1341.41 29.97 o -4 -1 1 264.64 308.04 6.58 o -3 -1 1 403.75 348.95 7.27 o -2 -1 1 1971.33 1769.44 35.22 o -1 -1 1 813.18 673.94 24.02 o 0 -1 1 14607.38 11435.33 430.52 o 1 -1 1 7360.34 7408.83 346.25 o 3 -1 1 5592.13 5640.67 125.63 o 4 -1 1 4814.55 4725.82 98.10 o 5 -1 1 9.77 8.73 1.15 o 6 -1 1 607.35 672.31 18.63 o 7 -1 1 173.11 203.13 6.00 o -7 0 1 69.51 82.71 3.55 o -6 0 1 16.35 25.55 1.59 o -5 0 1 1240.79 1309.36 32.12 o -4 0 1 1255.43 1309.55 32.00 o -3 0 1 14.47 12.21 1.20 o -2 0 1 3120.72 3506.02 138.55 o -1 0 1 7598.10 8449.49 273.81 o 0 0 1 562.47 304.37 12.12 o 3 0 1 391.40 356.92 7.61 o 4 0 1 3505.19 3839.14 78.82 o 5 0 1 1026.71 1037.36 25.00 o 6 0 1 83.19 97.37 2.89 o 7 0 1 147.73 149.86 5.67 o -7 1 1 644.05 707.30 19.61 o -6 1 1 225.96 256.03 8.55 o -5 1 1 33.72 32.86 2.16 o -4 1 1 2571.19 2607.52 59.10 o -3 1 1 3030.50 2988.79 63.41 o -2 1 1 994.13 890.50 35.10 o -1 1 1 4524.22 4627.66 197.88 o 0 1 1 3592.79 4701.04 374.12 o 1 1 1 416.94 397.60 21.09 o 2 1 1 5860.92 5707.34 169.26 o 3 1 1 2317.02 2195.83 44.75 o 4 1 1 27.40 22.97 1.35 o 5 1 1 253.28 282.74 7.12 o 6 1 1 102.17 118.81 3.97 o 7 1 1 18.05 23.27 2.71 o -7 2 1 46.05 43.03 2.86 o -6 2 1 927.49 931.73 29.82 o -5 2 1 972.49 1008.77 28.70 o -4 2 1 132.65 120.12 3.48 o -3 2 1 3930.28 3867.77 83.75 o -2 2 1 135.39 189.38 12.30 o -1 2 1 3465.00 3694.81 158.42 o 0 2 1 1848.28 1764.57 58.46 o 1 2 1 9387.78 10188.84 402.47 o 2 2 1 912.75 889.81 16.57 o 3 2 1 142.62 143.20 3.36 o 4 2 1 382.86 396.72 8.92 o 5 2 1 24.01 32.45 1.84 o 6 2 1 182.33 197.23 7.28 o -7 3 1 1224.51 1282.28 40.69 o -6 3 1 209.36 191.69 6.07 o -5 3 1 1063.49 1023.89 29.26 o -4 3 1 381.39 361.68 9.58 o -3 3 1 1334.63 1246.51 35.13 o -2 3 1 7776.21 8099.14 184.76 o -1 3 1 1117.41 1123.71 37.68 o 0 3 1 1767.00 1900.50 79.90 o 1 3 1 1744.65 1484.98 32.51 o 2 3 1 20.70 19.32 1.18 o 3 3 1 177.92 184.07 4.13 o 4 3 1 139.74 162.61 4.13 o 5 3 1 111.57 113.45 3.50 o 6 3 1 14.69 24.11 3.73 o -7 4 1 468.26 463.72 15.23 o -6 4 1 744.17 750.47 21.76 o -5 4 1 276.16 260.96 7.18 o -4 4 1 594.28 537.99 12.93 o -3 4 1 6041.18 6235.72 134.58 o -2 4 1 4.50 7.45 0.67 o -1 4 1 596.01 520.13 15.99 o 0 4 1 846.44 759.67 15.25 o 1 4 1 328.43 307.21 6.61 o 2 4 1 584.64 587.66 12.72 o 3 4 1 349.25 350.24 8.12 o 4 4 1 301.05 355.01 10.10 o 5 4 1 57.05 69.21 4.57 o 6 4 1 33.85 21.97 3.08 o -7 5 1 173.92 159.60 5.61 o -6 5 1 384.10 365.96 11.03 o -5 5 1 62.95 68.62 2.91 o -4 5 1 615.94 588.43 15.37 o -3 5 1 3342.47 3257.73 69.12 o -2 5 1 1134.41 1097.85 21.79 o -1 5 1 5.84 8.96 1.15 o 0 5 1 491.64 472.97 10.34 o 1 5 1 236.00 221.76 5.01 o 2 5 1 52.57 71.23 3.09 o 3 5 1 494.54 500.59 12.34 o 4 5 1 26.73 20.65 2.02 o 5 5 1 10.97 7.14 2.36 o -7 6 1 157.04 156.31 5.56 o -6 6 1 52.63 56.24 2.73 o -5 6 1 799.10 783.36 22.52 o -4 6 1 285.56 273.20 7.59 o -3 6 1 108.45 111.23 2.79 o -2 6 1 802.69 775.45 15.45 o -1 6 1 79.92 72.45 2.47 o 0 6 1 514.75 540.23 13.07 o 1 6 1 867.77 929.71 24.00 o 2 6 1 1.47 14.12 2.09 o 3 6 1 66.84 86.30 3.09 o 4 6 1 124.71 102.89 4.19 o 5 6 1 11.15 5.49 4.61 o -7 7 1 595.75 584.88 18.69 o -6 7 1 471.75 487.61 15.86 o -5 7 1 129.44 143.09 4.66 o -4 7 1 223.85 251.67 7.25 o -3 7 1 108.00 96.86 2.64 o -2 7 1 185.88 192.46 4.27 o -1 7 1 660.33 680.88 18.27 o 0 7 1 1.61 4.43 1.87 o 1 7 1 89.91 102.29 3.77 o 2 7 1 381.18 332.87 13.60 o 3 7 1 32.15 26.31 1.87 o 4 7 1 8.57 1.66 1.19 o -7 8 1 32.25 38.39 4.83 o -6 8 1 912.68 958.05 30.65 o -5 8 1 41.80 43.11 2.22 o -4 8 1 69.60 81.99 3.21 o -3 8 1 915.57 940.73 29.18 o -2 8 1 4.94 4.60 1.19 o -1 8 1 78.22 90.55 2.84 o 0 8 1 367.24 401.59 11.93 o 1 8 1 6.98 4.17 1.41 o 2 8 1 35.43 28.12 1.89 o 3 8 1 199.53 156.21 4.67 o -6 9 1 151.68 167.11 21.97 o -5 9 1 472.18 467.88 25.70 o -4 9 1 1.29 0.00 1.86 o -3 9 1 194.63 208.70 5.88 o -2 9 1 300.48 321.37 7.72 o -1 9 1 54.35 53.24 2.14 o 0 9 1 102.01 77.00 3.87 o 1 9 1 138.55 100.22 3.42 o 2 9 1 23.23 34.59 1.89 o -5 10 1 160.69 171.02 7.49 o -4 10 1 228.61 223.09 9.81 o -3 10 1 6.88 10.39 2.39 o -2 10 1 160.23 171.96 5.37 o -1 10 1 245.24 217.68 6.20 o 0 10 1 7.53 7.40 2.86 o 1 10 1 14.16 4.24 1.17 o -4 11 1 187.48 194.65 10.98 o -3 11 1 205.12 166.53 9.23 o -2 11 1 5.68 6.81 2.49 o -1 11 1 55.09 31.09 1.81 o 0 -11 2 8.13 0.56 1.08 o 1 -11 2 1.03 0.74 1.25 o 2 -11 2 26.49 12.74 2.64 o 3 -11 2 2.08 0.88 1.76 o 4 -11 2 53.89 48.33 3.52 o -1 -10 2 0.23 2.15 1.57 o 0 -10 2 7.92 2.98 1.10 o 1 -10 2 2.38 1.53 0.89 o 2 -10 2 26.90 28.12 1.54 o 3 -10 2 40.86 39.74 3.15 o 4 -10 2 28.06 22.65 4.17 o 5 -10 2 49.91 57.19 2.87 o -3 -9 2 0.42 2.20 1.28 o -2 -9 2 19.42 8.72 1.55 o -1 -9 2 2.13 5.47 1.59 o 0 -9 2 94.62 83.88 5.90 o 1 -9 2 97.41 98.18 2.94 o 2 -9 2 52.56 49.81 2.01 o 3 -9 2 18.90 20.29 1.97 o 4 -9 2 230.10 258.12 8.86 o 5 -9 2 140.72 164.97 7.10 o 6 -9 2 131.52 122.72 4.62 o -3 -8 2 6.05 2.15 1.15 o -2 -8 2 34.37 25.44 1.72 o -1 -8 2 5.76 3.86 1.97 o 0 -8 2 2.43 6.38 1.55 o 1 -8 2 749.87 764.38 25.14 o 2 -8 2 328.07 349.52 8.92 o 3 -8 2 137.90 139.58 3.94 o 4 -8 2 838.90 801.16 26.06 o 5 -8 2 538.46 525.41 17.41 o 6 -8 2 57.34 61.24 3.56 o 7 -8 2 183.92 147.01 6.58 o -4 -7 2 3.39 0.99 1.02 o -3 -7 2 15.10 10.26 1.52 o -2 -7 2 2.29 0.30 1.16 o -1 -7 2 4.25 7.00 1.22 o 0 -7 2 581.97 619.22 15.60 o 1 -7 2 255.44 257.65 6.38 o 2 -7 2 641.50 675.01 16.83 o 3 -7 2 596.23 629.55 15.69 o 4 -7 2 39.42 38.44 4.82 o 5 -7 2 1873.20 1923.27 61.08 o 6 -7 2 980.90 963.97 35.10 o 7 -7 2 15.41 13.78 2.52 o -5 -6 2 2.38 3.52 1.55 o -4 -6 2 1.52 0.75 1.11 o -3 -6 2 49.52 43.88 2.21 o -2 -6 2 75.69 58.34 2.57 o -1 -6 2 55.65 61.30 2.60 o 0 -6 2 364.48 388.36 9.94 o 1 -6 2 838.44 903.61 25.61 o 2 -6 2 138.44 150.71 4.95 o 3 -6 2 1218.56 1214.42 28.10 o 4 -6 2 885.61 874.24 25.08 o 6 -6 2 767.23 780.64 25.08 o 7 -6 2 538.11 514.17 19.11 o -5 -5 2 41.38 37.01 2.25 o -4 -5 2 39.46 33.51 1.96 o -3 -5 2 27.31 23.40 1.82 o -2 -5 2 600.72 615.75 14.19 o -1 -5 2 353.45 395.87 10.22 o 0 -5 2 13.06 20.72 1.43 o 1 -5 2 2216.19 2137.97 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