#------------------------------------------------------------------------------ #$Date: 2012-02-24 10:01:01 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34320 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/32/14/4321422.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_4321422 loop_ _publ_author_name 'David P. Long' 'A. Chandrasekaran' 'Roberta O. Day' 'Patricia A. Bianconi' 'Arnold L. Rheingold' _publ_section_title ; Yttrium and Neodymium Di- and Monohalide Complexes Based on Scorpionate (Poly(pyrazolyl)borate) Ligands ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 4476 _journal_page_last 4487 _journal_volume 39 _journal_year 2000 _chemical_formula_sum 'C20.5 H31 B Cl3 N8 Y' _chemical_formula_weight 595.60 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 96.04(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 20.800(7) _cell_length_b 10.990(3) _cell_length_c 25.177(4) _cell_measurement_temperature 293(2) _cell_volume 5723(3) _shelx_title ' DL2 C2/c FINAL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 611.91 _exptl_crystal_F_000 2440.00 _shelx_F_squared_multiplier 1.000 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 1203.45 666.29 32.84 o 4 0 0 65241.62 65564.58 739.68 o 6 0 0 931.18 1447.66 59.25 o 8 0 0 94704.05 98203.59 1159.84 o 10 0 0 20683.71 20548.35 419.59 o 12 0 0 11471.20 12506.55 373.91 o 14 0 0 1309.97 1355.86 98.08 o 16 0 0 2793.25 2805.23 130.49 o 18 0 0 15237.48 15420.29 557.93 o 20 0 0 945.52 393.18 440.15 o 22 0 0 849.65 908.29 177.60 o 24 0 0 114.24 -393.61 552.51 o 1 1 0 21942.27 19150.23 246.27 o 3 1 0 14150.73 19928.45 288.96 o 5 1 0 26535.08 31094.13 431.87 o 7 1 0 7305.89 8939.94 241.56 o 9 1 0 5371.45 5102.07 175.03 o 11 1 0 1419.41 1427.53 79.24 o 13 1 0 432.49 426.87 87.52 o 15 1 0 1285.56 1334.30 106.22 o 17 1 0 10.63 -107.22 354.49 o 19 1 0 1018.99 418.02 420.74 o 21 1 0 436.63 65.10 455.43 o 23 1 0 103.22 482.13 522.39 o 0 2 0 177946.88 162269.25 2942.15 o 2 2 0 1003.27 962.54 49.54 o 4 2 0 513.35 1022.64 58.25 o 6 2 0 31997.30 37640.44 562.22 o 8 2 0 19986.61 21093.15 415.31 o 10 2 0 25413.16 26366.68 510.39 o 12 2 0 327.38 267.83 84.95 o 14 2 0 2814.46 2811.94 112.64 o 16 2 0 846.32 445.43 352.49 o 18 2 0 11685.16 10720.25 381.90 o 20 2 0 447.06 397.89 444.58 o 22 2 0 650.85 1085.60 518.82 o 24 2 0 74.18 891.30 566.93 o 1 3 0 13597.83 16380.11 298.38 o 3 3 0 18608.77 19688.03 359.49 o 5 3 0 120.42 386.61 197.45 o 7 3 0 182.78 454.14 228.86 o 9 3 0 36657.36 41927.03 703.27 o 11 3 0 2465.83 2444.32 120.78 o 13 3 0 735.75 513.96 298.38 o 15 3 0 367.37 626.75 339.64 o 17 3 0 395.99 330.79 383.33 o 19 3 0 465.82 967.25 445.86 o 21 3 0 947.42 1120.15 503.68 o 23 3 0 24.67 52.11 568.78 o 0 4 0 90151.64 98415.74 1160.41 o 2 4 0 3396.94 3188.99 148.34 o 4 4 0 50856.88 56102.25 784.22 o 6 4 0 12242.75 12054.41 375.62 o 8 4 0 46267.77 44529.25 782.22 o 10 4 0 5578.29 5553.79 220.86 o 12 4 0 292.97 387.76 114.64 o 14 4 0 3504.07 3482.95 140.63 o 16 4 0 7801.45 6976.89 357.06 o 18 4 0 1657.50 1636.11 154.62 o 20 4 0 382.45 511.25 490.69 o 22 4 0 627.01 1092.45 199.02 o 1 5 0 36011.67 36846.65 594.05 o 3 5 0 1336.79 1531.32 77.09 o 5 5 0 4073.95 4274.02 169.18 o 7 5 0 2248.26 2275.85 107.22 o 9 5 0 12735.67 12388.77 501.26 o 11 5 0 337.79 422.16 382.33 o 13 5 0 1573.42 1293.76 149.48 o 15 5 0 7.48 -52.54 454.86 o 17 5 0 3655.04 3977.92 186.60 o 19 5 0 428.70 143.91 493.26 o 21 5 0 1255.17 1080.32 584.35 o 0 6 0 20199.18 21198.51 474.13 o 2 6 0 4838.47 4903.20 218.29 o 4 6 0 3018.45 2951.71 135.20 o 6 6 0 291.33 148.48 293.67 o 8 6 0 4873.31 5121.77 233.57 o 10 6 0 2014.97 2344.95 143.62 o 12 6 0 131.23 427.87 447.58 o 14 6 0 634.25 504.54 495.97 o 16 6 0 1561.08 822.05 528.38 o 18 6 0 1279.41 1015.36 551.08 o 20 6 0 3.27 -140.48 599.77 o 1 7 0 13702.39 14047.01 444.58 o 3 7 0 245.09 -147.76 285.96 o 5 7 0 7902.20 7471.87 290.53 o 7 7 0 2006.39 1766.17 123.92 o 9 7 0 7775.22 7770.54 352.49 o 11 7 0 1257.35 1393.27 157.76 o 13 7 0 1891.78 1595.57 181.17 o 15 7 0 9.05 12.85 558.22 o 17 7 0 3272.57 3180.57 230.71 o 19 7 0 703.22 180.46 655.73 o 0 8 0 835.75 987.52 109.65 o 2 8 0 878.54 1101.88 112.22 o 4 8 0 1176.51 1156.70 119.78 o 6 8 0 32.84 -507.11 374.76 o 8 8 0 697.30 355.20 140.48 o 10 8 0 1654.93 301.24 476.84 o 12 8 0 88.86 -12.28 504.25 o 14 8 0 288.14 320.08 188.17 o 16 8 0 24.12 558.22 649.88 o 18 8 0 1329.74 1158.27 732.40 o 1 9 0 9868.29 9944.74 364.91 o 3 9 0 1935.73 2031.72 139.34 o 5 9 0 8110.13 8226.25 365.06 o 7 9 0 2059.52 2314.26 156.62 o 9 9 0 9888.88 9791.98 434.58 o 11 9 0 148.45 680.00 510.68 o 13 9 0 4275.78 4765.14 242.99 o 15 9 0 41.85 -994.80 661.73 o 17 9 0 3303.54 3296.35 273.40 o 0 10 0 772.73 811.77 143.34 o 2 10 0 25.47 40.97 431.16 o 4 10 0 5.25 501.68 438.72 o 6 10 0 1425.64 1267.63 162.61 o 8 10 0 1244.78 1152.13 170.89 o 10 10 0 779.96 115.21 547.51 o 12 10 0 46.05 -198.73 599.05 o 14 10 0 494.45 366.48 655.02 o 1 11 0 356.06 984.52 477.13 o 3 11 0 44.34 448.15 487.69 o 5 11 0 677.19 1057.76 172.46 o 7 11 0 165.11 448.57 195.31 o 9 11 0 704.24 1405.40 580.78 o 11 11 0 206.69 -413.74 633.03 o 13 11 0 786.34 1018.79 695.42 o 0 12 0 1270.63 1713.49 200.30 o 2 12 0 93.36 -528.81 562.79 o 4 12 0 677.29 311.80 588.34 o 6 12 0 14.41 -747.24 601.48 o 8 12 0 321.52 -653.59 636.46 o 1 13 0 1086.63 755.10 656.44 o -23 1 1 710.37 539.09 533.95 o -21 1 1 2011.56 2512.85 160.18 o -19 1 1 134.84 630.60 399.89 o -17 1 1 9325.12 9112.69 337.22 o -15 1 1 1343.20 1296.90 105.50 o -13 1 1 218.24 -89.37 263.12 o -11 1 1 15469.82 15297.80 399.61 o -9 1 1 47525.73 48406.80 688.14 o -7 1 1 97875.16 100692.17 1168.69 o -5 1 1 25632.21 30878.98 424.88 o -3 1 1 66988.88 70148.12 1698.22 o -1 1 1 40.52 29.12 59.53 o 1 1 1 223535.00 167759.36 2736.85 o 3 1 1 2485.94 2922.30 94.37 o 5 1 1 25773.26 31460.19 448.29 o 7 1 1 7470.61 7739.98 240.56 o 9 1 1 31607.04 30704.81 518.39 o 11 1 1 40243.12 39827.78 656.73 o 13 1 1 1116.98 1138.71 91.37 o 15 1 1 584.56 536.80 106.93 o 17 1 1 5480.48 5244.27 216.44 o 19 1 1 8889.88 7680.59 372.77 o 21 1 1 436.28 413.88 154.90 o 23 1 1 298.01 187.45 517.67 o -24 2 1 256.42 854.89 558.79 o -22 2 1 4.60 282.82 500.11 o -20 2 1 2213.52 1968.62 157.04 o -18 2 1 2337.34 2192.19 141.77 o -16 2 1 98.11 -63.10 349.92 o -14 2 1 1410.07 1242.22 102.36 o -12 2 1 2985.04 3213.26 143.91 o -10 2 1 363.93 490.41 211.44 o -8 2 1 1058.18 1159.56 64.67 o -6 2 1 10860.18 11770.73 276.83 o -4 2 1 9018.86 10797.92 268.12 o -2 2 1 7927.56 7474.86 171.61 o 0 2 1 15865.43 18764.90 279.97 o 2 2 1 43.92 79.09 117.07 o 4 2 1 52198.15 60527.89 772.23 o 6 2 1 594.39 775.94 63.25 o 8 2 1 6099.73 6659.81 271.97 o 10 2 1 286.35 164.75 226.00 o 12 2 1 560.61 415.17 267.26 o 14 2 1 74.66 -13.71 305.66 o 16 2 1 367.98 437.72 357.06 o 18 2 1 2218.72 2258.44 144.19 o 20 2 1 677.55 1011.93 455.14 o 22 2 1 150.34 12.42 500.11 o 24 2 1 8.38 -123.64 577.92 o -23 3 1 5.34 77.52 540.52 o -21 3 1 684.60 1013.36 496.69 o -19 3 1 146.51 -621.04 428.73 o -17 3 1 4847.63 4964.16 227.29 o -15 3 1 1505.06 1539.46 119.92 o -13 3 1 3592.85 3510.22 138.91 o -11 3 1 2100.27 1958.20 105.22 o -9 3 1 1745.31 1752.75 82.95 o -7 3 1 17842.41 16605.40 401.60 o -5 3 1 7131.19 6323.30 261.69 o -3 3 1 5551.43 4909.62 198.16 o -1 3 1 132787.33 133953.80 3063.21 o 1 3 1 79962.80 86352.05 1005.94 o 3 3 1 16808.79 16908.21 340.50 o 5 3 1 4961.13 4808.83 183.31 o 7 3 1 54.96 99.94 228.86 o 9 3 1 9741.69 11489.62 387.76 o 11 3 1 21024.84 21812.98 530.81 o 13 3 1 267.85 186.17 317.94 o 15 3 1 699.24 48.54 365.63 o 17 3 1 6515.47 6523.89 279.25 o 19 3 1 3909.28 3993.49 222.43 o 21 3 1 37.75 247.13 499.40 o 23 3 1 539.62 572.50 202.59 o -22 4 1 88.36 -281.68 553.79 o -20 4 1 1364.12 1484.78 165.47 o -18 4 1 1092.70 574.64 444.43 o -16 4 1 316.99 -285.68 401.32 o -14 4 1 249.21 685.85 349.49 o -12 4 1 2867.91 3379.16 148.48 o -10 4 1 478.72 106.22 312.37 o -8 4 1 11732.85 11509.32 418.74 o -6 4 1 1525.45 1149.42 81.38 o -4 4 1 17504.03 20345.19 402.89 o -2 4 1 21219.42 22701.28 405.89 o 0 4 1 39190.90 41020.03 587.77 o 2 4 1 27201.99 27796.50 469.85 o 4 4 1 11871.90 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2019.33 1512.76 106.08 o 5 7 1 882.99 716.83 331.65 o 7 7 1 23.25 -534.09 357.35 o 9 7 1 4450.97 4591.11 236.42 o 11 7 1 4208.77 4038.31 175.75 o 13 7 1 840.27 677.57 174.18 o 15 7 1 278.60 1275.20 554.37 o 17 7 1 18.55 -43.26 611.19 o 19 7 1 606.58 0.00 685.85 o -18 8 1 151.72 1163.41 695.42 o -16 8 1 2387.57 2561.82 239.28 o -14 8 1 550.69 14.28 574.78 o -12 8 1 3250.60 3472.81 184.60 o -10 8 1 254.97 333.36 150.48 o -8 8 1 9597.84 10551.78 383.76 o -6 8 1 6682.38 7127.51 328.22 o -4 8 1 11459.19 11384.83 478.13 o -2 8 1 5872.00 5651.01 279.40 o 0 8 1 14785.25 15178.59 504.11 o 2 8 1 15020.64 15286.52 527.10 o 4 8 1 4467.21 4604.24 210.58 o 6 8 1 5519.59 5779.22 270.40 o 8 8 1 1963.91 2102.82 149.48 o 10 8 1 7755.93 9267.45 411.17 o 12 8 1 1229.65 1326.45 176.46 o 14 8 1 1927.99 1879.39 198.02 o 16 8 1 645.55 554.37 230.28 o 18 8 1 1805.57 1779.45 256.41 o -17 9 1 408.50 996.09 725.54 o -15 9 1 539.45 328.08 663.15 o -13 9 1 159.45 -451.57 561.65 o -11 9 1 263.37 724.12 507.11 o -9 9 1 99.15 86.80 473.70 o -7 9 1 2143.67 2330.82 154.19 o -5 9 1 315.80 824.48 403.03 o -3 9 1 948.59 407.74 396.61 o -1 9 1 965.31 716.12 385.76 o 1 9 1 3175.51 3304.49 141.34 o 3 9 1 0.31 164.90 389.04 o 5 9 1 803.32 684.71 437.87 o 7 9 1 0.82 415.17 440.44 o 9 9 1 3038.85 2943.57 176.75 o 11 9 1 559.10 586.63 178.89 o 13 9 1 517.38 -142.91 587.92 o 15 9 1 44.28 -510.25 657.01 o 17 9 1 20.26 1442.66 719.40 o -14 10 1 62.74 517.10 662.58 o -12 10 1 2095.26 2065.84 221.86 o -10 10 1 689.56 1179.97 533.38 o -8 10 1 3351.71 3526.35 180.03 o -6 10 1 632.01 162.04 467.56 o -4 10 1 3169.43 2945.15 159.90 o -2 10 1 1290.26 1045.77 144.62 o 0 10 1 6686.32 7119.37 302.38 o 2 10 1 4858.79 5193.73 225.29 o 4 10 1 460.70 456.28 448.00 o 6 10 1 4191.78 3952.37 179.17 o 8 10 1 718.19 60.39 524.81 o 10 10 1 3779.61 4107.27 203.02 o 12 10 1 2.63 101.08 615.90 o 14 10 1 1135.76 648.02 704.70 o -13 11 1 10.68 -238.14 673.43 o -11 11 1 4.41 940.12 605.48 o -9 11 1 169.21 -281.54 571.93 o -7 11 1 61.86 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137.48 o 11 1 2 2282.56 2197.62 87.66 o 13 1 2 239.83 -712.41 281.82 o 15 1 2 190.38 -213.58 328.65 o 17 1 2 1012.70 1094.60 126.35 o 19 1 2 462.84 923.42 421.16 o 21 1 2 147.60 33.69 468.13 o 23 1 2 11.99 637.17 540.23 o -24 2 2 2091.33 2201.76 212.87 o -22 2 2 70.26 -269.54 504.25 o -20 2 2 3801.89 4216.77 167.75 o -18 2 2 357.15 656.59 392.75 o -16 2 2 5769.21 5366.48 243.99 o -14 2 2 3474.83 3470.67 140.20 o -12 2 2 11479.94 11222.50 377.62 o -10 2 2 530.95 278.82 219.43 o -8 2 2 21749.11 22752.96 421.16 o -6 2 2 35355.79 37440.57 531.24 o -4 2 2 81272.45 82001.23 985.38 o -2 2 2 18843.81 21729.60 315.94 o 0 2 2 6807.73 6382.84 165.75 o 2 2 2 880.33 1348.29 55.25 o 4 2 2 6265.96 6791.58 241.85 o 6 2 2 509.74 570.21 65.53 o 8 2 2 3240.73 3159.15 124.35 o 10 2 2 11533.99 10559.49 362.77 o 12 2 2 10371.08 10338.35 398.46 o 14 2 2 209.62 13.99 310.80 o 16 2 2 1888.01 1901.80 128.92 o 18 2 2 4523.88 4449.20 179.46 o 20 2 2 7430.73 7486.86 322.94 o 22 2 2 11.04 1099.59 512.11 o 24 2 2 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