#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019130.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_2019130_Fobs loop_ _publ_author_name 'Ca\~nada, Louise Marie C.' 'Yap, Glenn P. A.' 'Lim, Patrick John Y.' _publ_section_title ; (N,N-Diethyldithiocarbamato)[tris(3,5-dimethylpyrazol-1-yl)hydroborato]copper(II): a new copper(II) dithiocarbamate compound with the classic Tp^Me~2~^ scorpionate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 977 _journal_page_last 980 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.593 _cell_angle_gamma 90.000 _cell_length_a 10.9499 _cell_length_b 13.4234 _cell_length_c 16.8469 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file fg3303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cebu001 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 641.60 635.59 11.65 o 2 0 0 3903.60 3930.58 93.43 o 3 0 0 221.39 224.90 9.87 o 4 0 0 23480.21 24041.30 385.20 o 5 0 0 4370.53 4572.39 79.74 o 6 0 0 7759.72 7737.62 131.06 o 7 0 0 1027.22 1074.04 26.19 o 8 0 0 5546.42 5314.55 95.68 o 9 0 0 3.07 -7.27 9.43 o 10 0 0 2097.70 2306.41 70.93 o 11 0 0 4914.02 4892.56 120.34 o 12 0 0 1242.71 1220.56 47.92 o 13 0 0 500.23 568.62 56.98 o 14 0 0 569.89 562.56 58.20 o 1 1 0 5061.15 5721.04 103.87 o 2 1 0 996.00 1042.36 31.94 o 3 1 0 5564.31 5594.38 83.95 o 4 1 0 476.02 491.41 9.55 o 5 1 0 20204.49 21006.60 239.55 o 6 1 0 1004.71 983.34 16.74 o 7 1 0 1494.62 1371.14 26.12 o 8 1 0 133.55 104.67 7.78 o 9 1 0 2045.65 2076.56 41.94 o 10 1 0 693.46 705.59 23.28 o 11 1 0 242.69 236.42 16.80 o 12 1 0 185.57 188.26 21.80 o 13 1 0 180.59 195.14 24.42 o 14 1 0 399.66 374.41 32.93 o 0 2 0 6022.92 7294.59 188.49 o 1 2 0 12699.00 14902.86 281.77 o 2 2 0 1077.77 1203.76 34.41 o 3 2 0 5005.23 5614.63 103.47 o 4 2 0 424.60 430.29 9.02 o 5 2 0 863.87 874.39 15.02 o 6 2 0 682.43 797.44 16.18 o 7 2 0 8.61 10.69 3.82 o 8 2 0 571.10 536.78 15.54 o 9 2 0 1607.18 1510.11 33.87 o 10 2 0 63.85 82.00 10.42 o 11 2 0 24.85 21.95 9.45 o 12 2 0 0.80 -2.94 9.66 o 13 2 0 85.74 110.47 26.07 o 1 3 0 8818.11 10252.50 163.24 o 2 3 0 266.97 346.18 13.01 o 3 3 0 6099.07 6457.97 113.05 o 4 3 0 844.26 985.12 21.24 o 5 3 0 6157.36 6260.15 75.86 o 6 3 0 77.32 123.35 6.53 o 7 3 0 388.92 363.36 13.08 o 8 3 0 918.20 858.09 19.91 o 9 3 0 1363.26 1351.69 31.74 o 10 3 0 617.47 648.75 28.73 o 11 3 0 20.61 18.98 8.63 o 12 3 0 13.59 7.95 12.99 o 13 3 0 351.12 332.20 30.72 o 0 4 0 2305.35 2622.43 48.01 o 1 4 0 3842.83 4428.97 65.35 o 2 4 0 16.84 36.24 3.57 o 3 4 0 1249.46 1472.93 21.46 o 4 4 0 5820.52 6001.24 74.91 o 5 4 0 18.24 2.75 3.10 o 6 4 0 176.99 221.46 10.06 o 7 4 0 270.27 238.84 9.10 o 8 4 0 182.40 190.68 10.95 o 9 4 0 8.31 18.50 7.55 o 10 4 0 2163.28 2150.16 45.11 o 11 4 0 171.81 201.55 18.37 o 12 4 0 154.98 163.78 18.19 o 13 4 0 361.67 399.29 53.95 o 1 5 0 3089.08 3566.19 44.67 o 2 5 0 319.71 378.38 9.13 o 3 5 0 2532.58 2569.16 38.41 o 4 5 0 156.94 146.52 6.74 o 5 5 0 194.46 237.60 8.89 o 6 5 0 228.93 272.33 14.55 o 7 5 0 431.32 380.81 13.56 o 8 5 0 631.24 596.13 17.92 o 9 5 0 191.35 195.32 12.04 o 10 5 0 26.82 30.65 8.53 o 11 5 0 146.94 143.46 13.76 o 12 5 0 204.12 198.34 19.50 o 13 5 0 0.10 14.52 15.36 o 0 6 0 15493.37 17942.53 291.87 o 1 6 0 603.15 656.16 11.74 o 2 6 0 16054.40 18344.54 211.01 o 3 6 0 77.94 115.80 6.36 o 4 6 0 10777.43 10604.05 125.78 o 5 6 0 13.69 12.11 4.11 o 6 6 0 8266.29 8384.57 102.64 o 7 6 0 1943.35 1848.09 29.71 o 8 6 0 667.22 684.29 19.20 o 9 6 0 1334.76 1323.84 28.94 o 10 6 0 1447.63 1436.84 35.75 o 11 6 0 1081.22 1077.59 37.11 o 12 6 0 1042.96 1084.49 49.29 o 13 6 0 314.13 342.20 41.83 o 1 7 0 8349.22 9241.13 110.43 o 2 7 0 707.34 788.32 13.95 o 3 7 0 6994.42 7298.93 89.30 o 4 7 0 321.79 386.23 11.39 o 5 7 0 9377.59 9623.21 116.44 o 6 7 0 778.23 769.80 17.62 o 7 7 0 3829.89 3757.85 52.20 o 8 7 0 251.96 257.67 13.57 o 9 7 0 2260.53 2240.73 41.47 o 10 7 0 1237.88 1273.24 39.86 o 11 7 0 533.80 547.67 58.20 o 12 7 0 250.21 225.52 35.16 o 0 8 0 1216.16 1263.09 30.60 o 1 8 0 372.04 335.85 10.60 o 2 8 0 72.33 104.61 6.27 o 3 8 0 242.31 217.79 9.41 o 4 8 0 447.44 366.02 11.91 o 5 8 0 263.99 236.77 10.40 o 6 8 0 501.34 444.84 19.95 o 7 8 0 1539.87 1549.42 27.61 o 8 8 0 66.36 69.45 10.45 o 9 8 0 380.30 369.18 19.92 o 10 8 0 87.30 77.86 13.77 o 11 8 0 53.13 26.15 21.82 o 12 8 0 20.12 12.12 22.43 o 1 9 0 1035.97 1049.41 19.82 o 2 9 0 529.61 579.92 12.89 o 3 9 0 2864.54 3025.54 51.44 o 4 9 0 1966.06 2017.33 32.01 o 5 9 0 205.69 253.61 11.87 o 6 9 0 355.36 360.84 15.82 o 7 9 0 1876.09 1917.00 36.85 o 8 9 0 6.60 5.31 8.32 o 9 9 0 13.22 15.59 9.35 o 10 9 0 17.45 29.52 12.74 o 11 9 0 760.80 770.16 66.08 o 12 9 0 2.44 -13.91 13.91 o 0 10 0 5409.50 5852.19 107.19 o 1 10 0 591.44 632.17 15.56 o 2 10 0 4569.12 4818.41 64.26 o 3 10 0 9.02 10.39 5.40 o 4 10 0 54.38 58.47 6.92 o 5 10 0 193.32 185.85 12.13 o 6 10 0 1203.48 1252.32 28.40 o 7 10 0 2.49 7.18 11.37 o 8 10 0 884.53 924.71 30.87 o 9 10 0 14.07 18.70 9.79 o 10 10 0 352.84 389.67 27.23 o 11 10 0 96.71 85.65 22.43 o 1 11 0 36.24 54.45 7.59 o 2 11 0 75.40 81.90 11.48 o 3 11 0 401.87 426.49 15.18 o 4 11 0 192.82 198.02 11.45 o 5 11 0 812.18 788.02 22.76 o 6 11 0 1.77 14.02 7.52 o 7 11 0 386.66 424.20 22.19 o 8 11 0 0.75 20.55 10.15 o 9 11 0 552.46 534.72 38.66 o 10 11 0 8.86 -12.11 12.11 o 0 12 0 189.12 253.11 23.96 o 1 12 0 0.98 -2.01 6.44 o 2 12 0 1042.99 1126.92 27.36 o 3 12 0 17.98 16.67 8.94 o 4 12 0 95.98 99.42 9.50 o 5 12 0 7.47 19.28 7.98 o 6 12 0 1248.60 1268.01 30.78 o 7 12 0 1.15 2.65 9.79 o 8 12 0 573.57 543.69 26.93 o 9 12 0 106.01 117.61 18.17 o 10 12 0 2.00 0.84 12.49 o 1 13 0 2931.79 3184.46 62.87 o 2 13 0 14.49 -0.48 9.10 o 3 13 0 2924.42 2951.76 52.75 o 4 13 0 1055.20 1003.18 34.00 o 5 13 0 800.18 843.10 31.18 o 6 13 0 52.16 55.23 9.82 o 7 13 0 2630.46 2752.34 69.69 o 8 13 0 472.95 529.06 37.45 o 9 13 0 15.61 42.07 15.11 o 0 14 0 72.76 93.36 27.89 o 1 14 0 0.12 3.73 9.43 o 2 14 0 204.85 236.84 21.12 o 3 14 0 167.62 206.32 17.25 o 4 14 0 25.41 17.64 17.85 o 5 14 0 45.18 53.63 10.78 o 6 14 0 136.47 114.20 15.10 o 7 14 0 2.44 -3.90 10.45 o 8 14 0 292.04 322.84 27.14 o 1 15 0 605.22 615.76 29.25 o 2 15 0 4.63 2.01 9.48 o 3 15 0 227.98 204.85 17.98 o 4 15 0 37.74 38.21 11.89 o 5 15 0 125.12 155.65 22.57 o 6 15 0 0.33 17.34 13.37 o 7 15 0 161.86 145.37 26.21 o 0 16 0 267.00 236.89 29.11 o 1 16 0 358.18 404.04 25.15 o 2 16 0 1556.50 1586.74 44.16 o 3 16 0 51.56 45.45 16.63 o 4 16 0 667.47 601.25 30.13 o 5 16 0 119.99 116.47 16.12 o 1 17 0 26.09 25.62 12.37 o 2 17 0 105.75 56.23 14.28 o 3 17 0 1833.85 1890.60 70.41 o -14 1 1 379.72 332.99 32.07 o -13 1 1 541.03 587.16 40.72 o -12 1 1 434.21 495.74 40.01 o -11 1 1 89.93 102.67 12.05 o -10 1 1 2134.91 2088.75 43.53 o -9 1 1 2683.10 2535.70 48.09 o -8 1 1 507.48 555.11 13.39 o -7 1 1 26.16 18.01 4.72 o -6 1 1 4121.89 3776.99 53.17 o -5 1 1 1434.55 1302.48 19.82 o -4 1 1 5364.60 5475.26 69.31 o -3 1 1 2997.42 3045.79 64.16 o -2 1 1 215.34 244.31 7.77 o -1 1 1 47533.41 50320.76 706.43 o 0 1 1 8643.49 9841.82 114.16 o 1 1 1 21042.81 22609.51 231.83 o 2 1 1 2610.89 2681.21 35.67 o 3 1 1 2125.42 2202.15 34.67 o 4 1 1 1601.94 1481.00 23.36 o 5 1 1 9230.87 8877.41 114.82 o 6 1 1 309.49 316.76 10.66 o 7 1 1 1398.36 1437.79 25.59 o 8 1 1 166.94 165.92 9.10 o 9 1 1 1827.59 1857.09 39.22 o 10 1 1 58.14 50.94 9.51 o 11 1 1 1939.22 2000.67 44.68 o 12 1 1 9.26 7.57 10.15 o 13 1 1 327.27 354.61 31.69 o -13 2 1 47.87 22.17 23.04 o -12 2 1 47.83 24.32 23.64 o -11 2 1 693.52 760.16 31.10 o -10 2 1 51.89 50.60 9.61 o -9 2 1 203.75 221.75 11.64 o -8 2 1 1711.97 1618.12 28.80 o -7 2 1 251.20 270.60 9.56 o -6 2 1 6425.05 7144.89 86.41 o -5 2 1 6251.21 6085.02 80.25 o -4 2 1 1036.93 867.85 14.23 o -3 2 1 156.07 183.05 5.84 o -2 2 1 1873.22 1729.06 33.17 o -1 2 1 1496.74 1738.78 31.09 o 0 2 1 4092.86 4805.95 48.22 o 1 2 1 443.44 394.49 8.74 o 2 2 1 4558.26 4627.91 59.57 o 3 2 1 285.78 273.82 6.53 o 4 2 1 10804.04 10814.16 137.71 o 5 2 1 1987.31 1970.09 30.75 o 6 2 1 5693.31 5569.01 76.09 o 7 2 1 45.89 43.77 5.71 o 8 2 1 1174.79 1194.28 24.01 o 9 2 1 2152.29 2246.10 52.23 o 10 2 1 1709.69 1728.27 38.76 o 11 2 1 415.94 381.57 20.37 o 12 2 1 14.48 12.47 15.05 o 13 2 1 68.54 77.06 13.89 o -13 3 1 178.51 188.75 24.33 o -12 3 1 81.45 99.43 15.13 o -11 3 1 40.50 30.26 10.95 o -10 3 1 246.40 250.30 18.02 o -9 3 1 591.71 562.03 17.40 o -8 3 1 1690.58 1654.07 35.07 o -7 3 1 2444.80 2606.92 36.82 o -6 3 1 80.30 69.12 5.33 o -5 3 1 8.01 5.49 3.16 o -4 3 1 1997.70 2314.32 30.98 o -3 3 1 2804.14 2854.82 44.73 o -2 3 1 1388.57 1583.44 26.66 o -1 3 1 7836.75 9173.30 115.92 o 0 3 1 1741.30 2063.01 26.36 o 1 3 1 2003.12 2201.71 35.06 o 2 3 1 18779.30 20974.88 237.65 o 3 3 1 1159.98 1093.82 16.47 o 4 3 1 2414.99 2405.80 31.82 o 5 3 1 276.62 183.52 6.92 o 6 3 1 125.91 120.38 8.82 o 7 3 1 241.01 251.18 10.96 o 8 3 1 6.58 -1.34 5.01 o 9 3 1 316.25 301.01 16.46 o 10 3 1 8.59 -1.08 8.85 o 11 3 1 138.02 153.28 13.84 o 12 3 1 4.02 9.13 9.80 o 13 3 1 6.85 17.26 11.08 o -13 4 1 680.96 772.72 78.20 o -12 4 1 101.00 118.91 15.87 o -11 4 1 716.20 772.33 31.64 o -10 4 1 45.87 57.25 9.79 o -9 4 1 924.32 923.42 22.49 o -8 4 1 573.37 557.86 14.56 o -7 4 1 946.57 894.65 17.52 o -6 4 1 797.21 752.07 14.99 o -5 4 1 1383.68 1254.81 20.33 o -4 4 1 913.40 842.42 15.81 o -3 4 1 4026.32 4485.68 79.61 o -2 4 1 6541.33 7139.78 122.45 o -1 4 1 430.46 550.67 14.46 o 0 4 1 7669.67 8902.45 113.31 o 1 4 1 23.86 14.82 2.94 o 2 4 1 14363.93 15520.70 177.68 o 3 4 1 4655.19 5054.80 82.05 o 4 4 1 4795.60 4936.74 60.91 o 5 4 1 170.87 118.01 5.93 o 6 4 1 990.28 850.53 15.82 o 7 4 1 239.84 228.56 8.51 o 8 4 1 4094.78 4101.67 61.41 o 9 4 1 54.98 83.88 10.39 o 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