#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233254.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_2233254_Fobs loop_ _publ_author_name 'Valarmathi, P.' 'Thirumaran, S.' 'Kapoor, Kamini' 'Gupta, Vivek K.' 'Kant, Rajni' _publ_section_title ; cis-Bis(4-methylpiperazine-1-carbodithioato-\k^2^S,S')bis(pyridine-\kN)cadmium ; _journal_coeditor_code NC2258 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m89 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.276 _cell_angle_gamma 90.000 _cell_length_a 17.7065 _cell_length_b 8.7806 _cell_length_c 20.6171 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file nc2258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TL5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.27 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 13.04 34.35 8.93 o 6 0 0 4407.64 4716.78 70.44 o 8 0 0 3118.31 3204.44 49.08 o 10 0 0 20169.97 20359.54 204.08 o 12 0 0 7945.06 7928.03 155.55 o 14 0 0 1612.75 1630.29 69.81 o 16 0 0 602.97 684.67 61.93 o 3 1 0 102175.77 99968.55 639.84 o 5 1 0 1448.73 1492.49 19.31 o 7 1 0 83.70 84.06 6.86 o 9 1 0 1580.69 1509.79 28.37 o 11 1 0 4870.18 4963.69 61.39 o 13 1 0 5823.16 5817.54 91.61 o 15 1 0 379.59 342.11 29.16 o 17 1 0 2.15 -2.48 23.70 o 0 2 0 20931.67 21397.82 298.54 o 2 2 0 1968.58 1898.48 22.72 o 4 2 0 5070.04 5047.80 88.48 o 6 2 0 4743.62 4742.44 57.38 o 8 2 0 4546.45 4519.14 55.30 o 10 2 0 32.54 45.72 14.06 o 12 2 0 155.16 165.86 20.41 o 14 2 0 2.23 7.08 23.18 o 16 2 0 1.28 -50.84 33.90 o 1 3 0 11826.46 11834.33 141.36 o 3 3 0 5692.17 5762.66 69.28 o 5 3 0 18351.91 18778.48 147.75 o 7 3 0 3998.41 3850.50 57.87 o 9 3 0 4694.41 4558.27 67.90 o 11 3 0 5688.45 5818.73 107.96 o 13 3 0 767.26 721.08 46.43 o 15 3 0 237.11 190.98 29.74 o 17 3 0 377.45 345.34 44.24 o 0 4 0 31534.75 33889.80 380.58 o 2 4 0 20352.65 21087.90 216.14 o 4 4 0 14.26 52.52 10.53 o 6 4 0 112.81 126.32 15.41 o 8 4 0 5764.56 5724.48 86.92 o 10 4 0 2314.31 2065.17 76.79 o 12 4 0 390.63 397.41 36.91 o 14 4 0 423.15 356.02 35.81 o 16 4 0 7.63 1.57 25.58 o 1 5 0 854.46 768.50 38.47 o 3 5 0 23.16 30.11 11.24 o 5 5 0 1197.94 1140.91 35.29 o 7 5 0 465.60 460.24 24.42 o 9 5 0 137.38 110.72 18.38 o 11 5 0 448.60 388.65 32.17 o 13 5 0 18.70 59.06 29.37 o 15 5 0 44.64 36.62 25.03 o 0 6 0 443.58 417.70 53.19 o 2 6 0 2351.25 2366.18 69.49 o 4 6 0 2149.75 2216.61 60.44 o 6 6 0 1561.92 1637.22 49.96 o 8 6 0 2314.54 2416.86 73.12 o 10 6 0 1516.17 1561.41 59.12 o 12 6 0 835.80 940.15 67.58 o 14 6 0 280.59 342.73 39.99 o 1 7 0 1853.65 1717.92 64.98 o 3 7 0 3485.40 3556.67 99.37 o 5 7 0 2857.70 2909.33 85.36 o 7 7 0 1329.67 1367.66 62.36 o 9 7 0 1697.95 1719.40 78.50 o 11 7 0 1200.79 1132.90 76.08 o 13 7 0 627.23 681.00 62.15 o 0 8 0 3817.60 3473.13 163.08 o 2 8 0 843.06 705.98 55.11 o 4 8 0 0.58 -17.02 22.51 o 6 8 0 232.40 146.38 32.39 o 8 8 0 597.85 498.07 47.76 o 10 8 0 525.54 499.62 48.71 o 1 9 0 249.40 166.67 38.56 o 3 9 0 338.77 264.09 34.40 o 5 9 0 289.78 292.31 42.09 o 7 9 0 14.14 -37.45 42.82 o 9 9 0 17.79 -11.75 31.04 o 0 10 0 835.89 976.13 103.94 o 2 10 0 825.99 937.25 73.05 o 4 10 0 310.48 289.86 45.65 o -17 1 1 1.86 -13.51 41.39 o -15 1 1 5.54 3.50 24.22 o -13 1 1 1891.84 1788.10 41.32 o -11 1 1 10993.08 11328.94 98.82 o -9 1 1 23450.37 23729.63 184.31 o -7 1 1 4710.57 4458.17 57.70 o -5 1 1 3129.64 3216.97 30.82 o -3 1 1 30357.38 30128.48 182.27 o 3 1 1 7489.82 7417.90 57.48 o 5 1 1 3452.48 3158.17 28.57 o 7 1 1 4309.85 4327.17 42.35 o 9 1 1 4317.30 4404.32 55.20 o 11 1 1 3448.75 3566.61 51.66 o 13 1 1 2659.64 2772.84 69.95 o 15 1 1 1313.14 1336.59 59.71 o 17 1 1 128.63 80.37 37.71 o -16 2 1 6.69 -29.08 19.39 o -14 2 1 1046.24 1012.27 47.00 o -12 2 1 6573.46 6629.88 93.31 o -10 2 1 13924.92 13650.00 121.16 o -8 2 1 15537.06 15409.14 136.64 o -6 2 1 23776.21 24165.15 187.52 o -4 2 1 1813.66 1714.70 26.87 o -2 2 1 465.46 388.26 13.22 o 0 2 1 25265.95 26031.58 137.12 o 2 2 1 42205.29 41873.36 395.53 o 4 2 1 42465.47 43055.61 408.31 o 6 2 1 4088.15 3838.87 64.33 o 8 2 1 1836.93 1712.78 47.94 o 10 2 1 3482.84 3434.47 62.49 o 12 2 1 2259.83 2204.64 56.46 o 14 2 1 862.56 875.44 44.87 o 16 2 1 407.82 405.54 38.23 o -17 3 1 0.04 -37.94 25.29 o -15 3 1 470.09 354.37 38.75 o -13 3 1 102.05 50.31 22.54 o -11 3 1 9930.59 9756.73 125.20 o -9 3 1 17683.32 17734.99 146.75 o -7 3 1 2707.17 2546.40 46.66 o -5 3 1 210.28 208.86 12.55 o -3 3 1 2580.95 2668.77 33.30 o -1 3 1 1.77 18.17 7.02 o 1 3 1 1374.58 1356.58 31.11 o 3 3 1 1027.54 1389.27 27.55 o 5 3 1 106.73 53.11 10.56 o 7 3 1 891.33 895.92 30.13 o 9 3 1 188.58 137.92 14.60 o 11 3 1 17.82 37.45 18.11 o 13 3 1 74.24 65.81 25.62 o 15 3 1 4.24 8.03 30.30 o -16 4 1 730.42 800.61 55.62 o -14 4 1 1035.24 1029.21 53.42 o -12 4 1 452.48 441.09 30.71 o -10 4 1 1.25 6.69 14.21 o -8 4 1 109.71 123.03 19.07 o -6 4 1 588.08 550.80 25.20 o -4 4 1 7663.72 7976.99 87.86 o -2 4 1 14560.93 14774.17 138.93 o 0 4 1 12255.38 12463.40 139.09 o 2 4 1 10479.85 10588.51 119.87 o 4 4 1 719.23 809.53 27.51 o 6 4 1 74.86 128.44 11.65 o 8 4 1 1003.01 1081.79 35.65 o 10 4 1 3073.26 3085.96 79.68 o 12 4 1 2283.75 2209.69 73.50 o 14 4 1 1193.92 1254.79 63.63 o -15 5 1 976.80 1085.66 62.04 o -13 5 1 2844.17 2877.65 91.90 o -11 5 1 5936.78 6116.33 120.10 o -9 5 1 2989.17 2929.42 81.24 o -7 5 1 326.51 323.23 22.43 o -5 5 1 3776.23 4085.17 63.33 o -3 5 1 18277.00 18791.71 186.42 o -1 5 1 35081.11 35339.00 297.54 o 1 5 1 23120.72 23012.74 239.02 o 3 5 1 2046.30 1822.49 47.02 o 5 5 1 295.73 338.19 20.44 o 7 5 1 409.86 418.12 21.93 o 9 5 1 1431.59 1396.00 48.35 o 11 5 1 5552.33 5991.65 129.02 o 13 5 1 4556.70 4824.47 118.67 o 15 5 1 355.32 345.32 39.94 o -14 6 1 301.57 282.93 35.44 o -12 6 1 1238.73 1176.36 63.52 o -10 6 1 944.92 1014.51 50.49 o -8 6 1 101.99 94.12 21.61 o -6 6 1 200.03 163.22 24.52 o -4 6 1 259.56 218.32 20.78 o -2 6 1 3998.37 3991.73 89.39 o 0 6 1 15744.23 15793.23 203.55 o 2 6 1 6204.57 5853.09 174.36 o 4 6 1 43.93 38.92 14.65 o 6 6 1 327.68 289.06 22.96 o 8 6 1 179.79 133.83 23.42 o 10 6 1 2402.02 2494.86 81.43 o 12 6 1 1910.45 2258.74 86.04 o 14 6 1 498.67 484.11 45.71 o -13 7 1 6.61 2.96 32.92 o -11 7 1 2.28 -38.13 50.90 o -9 7 1 1.67 24.76 28.71 o -7 7 1 1041.69 1011.04 61.25 o -5 7 1 1119.87 1057.35 51.99 o -3 7 1 500.61 410.23 45.17 o -1 7 1 0.32 -43.52 29.02 o 1 7 1 396.52 345.92 34.00 o 3 7 1 353.64 354.50 36.02 o 5 7 1 1722.12 1944.02 70.67 o 7 7 1 891.37 849.27 51.49 o 9 7 1 17.29 -1.12 32.84 o 11 7 1 334.15 255.08 58.18 o -10 8 1 361.54 425.42 49.75 o -8 8 1 1199.27 1247.93 77.62 o -6 8 1 1360.80 1312.77 77.10 o -4 8 1 2091.22 2035.22 81.29 o -2 8 1 240.80 165.79 28.36 o 0 8 1 161.85 89.54 26.45 o 2 8 1 3202.92 3205.29 102.56 o 4 8 1 2206.36 2341.21 82.71 o 6 8 1 1044.56 992.17 64.48 o 8 8 1 184.51 138.69 32.00 o 10 8 1 33.87 33.43 36.06 o -9 9 1 578.50 547.29 59.41 o -7 9 1 246.21 189.16 39.72 o -5 9 1 2.42 -7.07 38.74 o -3 9 1 49.12 34.53 30.64 o -1 9 1 2066.67 2109.59 95.90 o 1 9 1 1048.52 1160.61 67.50 o 3 9 1 384.77 401.47 38.99 o 5 9 1 180.92 115.48 33.56 o 7 9 1 1.33 -10.45 27.93 o -4 10 1 41.42 72.55 34.58 o -2 10 1 0.51 74.60 35.24 o 0 10 1 17.45 -7.38 32.11 o 2 10 1 293.18 216.99 41.32 o 4 10 1 11.59 -66.34 44.23 o -18 0 2 1138.26 1178.53 96.58 o -16 0 2 2001.12 2177.31 99.05 o -14 0 2 1456.46 1419.77 80.86 o -12 0 2 4295.89 4320.54 79.21 o -10 0 2 4129.71 3971.54 71.35 o -8 0 2 241.70 148.76 11.08 o -6 0 2 798.88 731.86 17.97 o -4 0 2 1954.45 2083.93 25.61 o 2 0 2 39268.14 38611.18 317.00 o 4 0 2 2765.57 2795.73 38.46 o 6 0 2 1810.68 1779.98 38.23 o 8 0 2 14274.65 14976.13 151.11 o 10 0 2 16241.21 16723.27 218.71 o 12 0 2 14491.29 15085.71 293.00 o 14 0 2 1890.83 1745.54 90.82 o 16 0 2 5.32 -6.60 35.65 o -17 1 2 776.70 772.75 52.02 o -15 1 2 663.26 625.63 31.47 o -13 1 2 37.16 37.39 14.97 o -11 1 2 134.22 126.47 11.56 o -9 1 2 960.34 975.67 20.35 o -7 1 2 3011.27 2954.70 28.45 o -5 1 2 25265.32 25369.75 169.50 o -3 1 2 6254.49 6201.05 48.00 o 1 1 2 34899.83 33988.79 181.42 o 3 1 2 7062.19 6878.96 50.02 o 5 1 2 2201.16 2150.25 27.24 o 7 1 2 166.50 170.24 8.70 o 9 1 2 4333.05 4261.00 47.66 o 11 1 2 8924.11 9305.28 110.29 o 13 1 2 3683.87 3622.41 90.98 o 15 1 2 715.07 685.83 45.09 o -18 2 2 7.16 -72.99 48.66 o -16 2 2 3.64 -40.07 53.30 o -14 2 2 188.41 152.83 20.01 o -12 2 2 1838.55 1756.96 48.22 o -10 2 2 8292.86 8402.79 95.50 o -8 2 2 2640.80 2681.42 47.07 o -6 2 2 731.75 727.03 17.95 o -4 2 2 2361.50 2508.83 27.56 o -2 2 2 4836.00 4793.80 43.80 o 0 2 2 215.48 211.75 8.96 o 2 2 2 1964.26 1884.78 25.88 o 4 2 2 2396.87 2239.51 31.21 o 6 2 2 1796.32 1794.45 44.50 o 8 2 2 1018.31 913.98 39.43 o 10 2 2 1039.74 981.38 33.81 o 12 2 2 165.95 136.32 22.15 o 14 2 2 70.52 75.47 20.79 o 16 2 2 97.96 160.43 29.90 o -17 3 2 216.98 95.56 28.64 o -15 3 2 199.23 161.87 24.09 o -13 3 2 1170.91 1297.51 53.81 o -11 3 2 8613.75 8814.89 109.40 o -9 3 2 25110.91 25043.24 196.31 o -7 3 2 18236.34 17748.13 161.70 o -5 3 2 1550.19 1463.46 30.88 o -3 3 2 794.43 819.62 20.12 o -1 3 2 5450.96 5182.55 87.07 o 1 3 2 54975.31 55786.57 733.64 o 3 3 2 32999.59 33167.57 364.48 o 5 3 2 6433.29 6542.85 112.96 o 7 3 2 2250.43 2228.20 53.19 o 9 3 2 215.53 198.18 17.50 o 11 3 2 585.90 614.01 34.50 o 13 3 2 2311.66 2292.70 73.04 o 15 3 2 1364.91 1537.88 70.41 o -16 4 2 18.90 -13.66 29.41 o -14 4 2 647.96 609.38 48.34 o -12 4 2 5139.17 5311.88 100.41 o -10 4 2 5013.71 5244.01 85.40 o -8 4 2 6177.43 6232.63 95.97 o -6 4 2 5812.38 6009.92 80.42 o -4 4 2 808.50 1021.99 31.20 o -2 4 2 4008.04 3517.34 104.32 o 0 4 2 13896.16 13135.78 278.46 o 2 4 2 24165.96 25114.37 213.78 o 4 4 2 31275.49 32301.17 359.59 o 6 4 2 957.21 1021.73 28.08 o 8 4 2 147.89 171.40 18.11 o 10 4 2 4631.67 4555.35 97.37 o 12 4 2 3618.77 3273.51 92.25 o 14 4 2 879.44 950.82 65.02 o -15 5 2 60.27 45.95 26.14 o -13 5 2 253.12 162.80 26.27 o -11 5 2 7.29 2.95 20.39 o -9 5 2 1812.81 1880.31 59.13 o -7 5 2 6.35 -28.41 37.14 o -5 5 2 391.09 413.18 22.95 o -3 5 2 152.27 115.13 11.08 o -1 5 2 147.03 108.66 18.17 o 1 5 2 2445.27 2403.94 59.93 o 3 5 2 1.37 15.26 10.99 o 5 5 2 664.57 588.63 26.64 o 7 5 2 585.84 536.83 26.57 o 9 5 2 179.52 175.61 21.15 o 11 5 2 175.46 159.40 28.83 o 13 5 2 314.61 345.92 39.28 o -14 6 2 325.75 222.24 30.11 o -12 6 2 1197.62 1149.75 57.72 o -10 6 2 3147.53 3048.22 91.23 o -8 6 2 1811.87 1740.45 53.29 o -6 6 2 94.54 111.66 16.61 o -4 6 2 3675.05 3623.97 102.79 o -2 6 2 5848.19 5899.81 117.22 o 0 6 2 6276.44 6335.63 122.37 o 2 6 2 4147.73 4005.26 86.26 o 4 6 2 2972.58 3009.23 67.65 o 6 6 2 4812.23 4755.12 88.80 o 8 6 2 1683.04 1685.04 60.88 o 10 6 2 396.68 452.85 41.76 o 12 6 2 117.18 116.46 31.42 o -13 7 2 607.17 557.69 52.40 o -11 7 2 2297.55 2406.06 91.63 o -9 7 2 2826.02 2874.62 107.25 o -7 7 2 4056.15 4170.81 106.22 o -5 7 2 84.21 96.09 21.73 o -3 7 2 3.02 -23.82 27.24 o -1 7 2 3410.64 3305.27 95.22 o 1 7 2 4569.49 4538.05 112.69 o 3 7 2 9095.77 9227.37 166.79 o 5 7 2 4002.43 3981.91 93.33 o 7 7 2 435.03 326.48 33.96 o 9 7 2 190.55 203.76 32.12 o 11 7 2 227.42 180.18 36.69 o -12 8 2 262.46 249.23 70.47 o -10 8 2 1305.54 1472.02 82.61 o -8 8 2 220.75 256.40 40.52 o -6 8 2 272.02 218.95 32.61 o -4 8 2 384.24 299.71 31.85 o -2 8 2 1390.95 1319.21 65.61 o 0 8 2 265.15 176.47 29.52 o 2 8 2 3138.94 3193.61 103.47 o 4 8 2 715.74 786.53 51.19 o 6 8 2 62.59 62.20 26.64 o 8 8 2 8.18 15.74 26.85 o 10 8 2 18.20 -41.41 32.41 o -9 9 2 26.55 62.67 33.36 o -7 9 2 92.89 65.23 32.92 o -5 9 2 1303.72 1281.44 79.24 o -3 9 2 1615.24 1719.24 88.43 o -1 9 2 402.55 395.25 44.44 o 1 9 2 10.68 -18.39 31.50 o 3 9 2 2.04 -17.75 25.48 o 5 9 2 105.32 95.81 31.27 o 7 9 2 267.99 256.57 41.01 o -4 10 2 1035.08 1212.01 82.24 o -2 10 2 1627.74 1902.26 99.95 o 0 10 2 674.87 706.90 64.12 o 2 10 2 58.91 27.34 37.96 o -17 1 3 349.04 369.53 42.34 o -15 1 3 147.57 173.80 19.07 o -13 1 3 1594.16 1716.68 39.50 o -11 1 3 8950.91 9115.51 85.29 o -9 1 3 19270.82 19471.76 115.85 o -7 1 3 12710.84 12756.38 84.11 o -5 1 3 13678.73 13568.29 80.61 o -3 1 3 14700.55 14456.49 87.39 o -1 1 3 90574.36 87192.13 732.26 o 1 1 3 84331.88 83102.03 545.36 o 3 1 3 30237.05 30177.61 250.96 o 5 1 3 14375.58 14331.89 98.99 o 7 1 3 2071.39 2153.18 36.18 o 9 1 3 569.46 597.86 19.45 o 11 1 3 763.22 825.08 32.72 o 13 1 3 760.58 771.44 41.54 o 15 1 3 609.89 652.71 45.34 o -18 2 3 381.20 291.48 40.48 o -16 2 3 159.47 160.64 23.46 o -14 2 3 293.37 322.69 27.10 o -12 2 3 6141.61 6423.02 94.10 o -10 2 3 15556.91 15729.75 169.86 o -8 2 3 41199.82 40673.55 328.48 o -6 2 3 20491.46 20349.69 147.49 o -4 2 3 7489.81 8065.34 68.68 o -2 2 3 3590.12 3523.94 39.95 o 0 2 3 44493.86 44266.84 282.22 o 2 2 3 97626.63 96321.09 641.23 o 4 2 3 51483.69 52414.73 405.69 o 6 2 3 2790.06 2644.88 46.18 o 8 2 3 43.35 28.06 11.05 o 10 2 3 869.55 953.37 31.90 o 12 2 3 3011.34 3057.56 76.52 o 14 2 3 2066.43 2241.53 97.10 o -17 3 3 50.29 37.65 27.20 o -15 3 3 0.34 -26.04 20.96 o -13 3 3 218.22 162.09 20.45 o -11 3 3 1240.46 1212.07 40.69 o -9 3 3 11600.11 11654.98 122.30 o -7 3 3 727.57 752.56 22.42 o -5 3 3 2612.74 2848.15 42.73 o -3 3 3 215.61 257.34 11.98 o -1 3 3 4568.87 4451.95 55.30 o 1 3 3 56097.94 57934.27 579.79 o 3 3 3 10495.23 9795.94 120.46 o 5 3 3 62.43 37.16 11.47 o 7 3 3 27.33 33.74 11.09 o 9 3 3 324.33 234.75 17.12 o 11 3 3 400.69 364.40 28.38 o 13 3 3 401.94 424.76 35.68 o 15 3 3 359.20 500.62 46.03 o -16 4 3 349.46 344.57 37.32 o -14 4 3 189.46 220.02 26.35 o -12 4 3 112.43 139.67 22.53 o -10 4 3 398.77 403.88 28.30 o -8 4 3 1935.02 1748.07 45.31 o -6 4 3 5136.16 4974.30 73.68 o -4 4 3 11896.31 11753.07 145.56 o -2 4 3 2021.61 1830.89 47.42 o 0 4 3 1394.72 1321.89 38.81 o 2 4 3 26.42 25.88 9.28 o 4 4 3 16.60 12.74 9.90 o 6 4 3 3290.65 3180.70 60.09 o 8 4 3 3983.95 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