#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181063 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214311.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_2214311_Fobs loop_ _publ_author_name 'Li, Dong-Qing' 'Hou, Lei' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[diididocadmium(II)]-\m-3,3',5,5'-tetramethyl-4,4'-bipyrazolyl-\k^2^N:N'] methanol solvate] ; _journal_coeditor_code LH2414 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1864 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.008 _cell_angle_gamma 90.000 _cell_length_a 11.1294 _cell_length_b 12.2109 _cell_length_c 13.2924 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file lh2414Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 42990.09 47290.11 1329.82 o 4 0 0 1897.69 1740.35 50.29 o 6 0 0 33122.14 35287.54 733.24 o 8 0 0 144.49 250.03 28.97 o 10 0 0 10996.84 10521.86 260.45 o 12 0 0 55.98 62.98 21.28 o 1 1 0 21392.44 23156.22 719.93 o 2 1 0 5739.22 6746.38 131.24 o 3 1 0 59303.26 63126.55 714.41 o 4 1 0 47.40 71.19 7.35 o 5 1 0 1774.25 1779.31 38.70 o 6 1 0 3129.05 3354.17 65.07 o 7 1 0 26105.70 25551.99 384.68 o 8 1 0 7917.04 7867.78 137.48 o 9 1 0 10033.72 10109.38 173.84 o 10 1 0 976.05 946.56 39.20 o 11 1 0 554.68 503.51 30.62 o 12 1 0 44.50 42.28 13.82 o 0 2 0 49358.63 9698.95 261.12 o 1 2 0 68467.36 59937.97 3264.44 o 2 2 0 20264.55 21498.07 531.06 o 3 2 0 568.90 687.73 13.31 o 4 2 0 2185.21 2202.97 42.78 o 5 2 0 11616.63 11817.06 141.93 o 6 2 0 390.68 353.86 12.13 o 7 2 0 19909.79 21106.27 322.64 o 8 2 0 2446.40 2537.74 59.08 o 9 2 0 1556.41 1368.60 42.32 o 10 2 0 4228.40 4027.79 88.86 o 11 2 0 210.16 172.05 20.09 o 12 2 0 508.47 545.57 33.85 o 1 3 0 56.06 24.86 4.14 o 2 3 0 51887.72 51243.10 630.10 o 3 3 0 692.63 694.97 14.29 o 4 3 0 2009.09 1832.31 32.57 o 5 3 0 4070.89 3874.01 53.51 o 6 3 0 111.69 101.02 7.79 o 7 3 0 301.92 284.67 17.93 o 8 3 0 15163.74 15463.82 247.47 o 9 3 0 483.71 481.00 25.31 o 10 3 0 37.99 65.62 13.46 o 11 3 0 77.98 77.78 14.83 o 12 3 0 237.96 223.74 24.14 o 0 4 0 9005.15 8992.32 251.67 o 1 4 0 2119.18 2415.70 39.99 o 2 4 0 1012.41 932.01 17.89 o 3 4 0 10967.60 10516.93 217.86 o 4 4 0 1956.86 2336.10 36.01 o 5 4 0 193.50 185.76 9.63 o 6 4 0 16539.04 16546.48 319.49 o 7 4 0 427.27 468.63 46.91 o 8 4 0 3629.15 3634.72 77.41 o 9 4 0 849.66 804.11 32.63 o 10 4 0 12.48 60.00 15.94 o 11 4 0 374.27 327.05 25.98 o 12 4 0 1659.29 1681.12 56.92 o 1 5 0 3687.97 3567.25 65.91 o 2 5 0 2462.19 2450.34 46.07 o 3 5 0 1649.85 1596.55 29.03 o 4 5 0 13.75 28.13 5.24 o 5 5 0 18407.46 17689.60 254.35 o 6 5 0 296.90 329.16 13.69 o 7 5 0 3.69 12.64 13.69 o 8 5 0 1411.48 1376.17 41.57 o 9 5 0 137.89 155.20 17.21 o 10 5 0 929.77 872.64 41.59 o 11 5 0 2020.25 1850.06 114.39 o 12 5 0 305.70 242.22 51.73 o 0 6 0 78.99 60.06 13.80 o 1 6 0 10002.99 9396.78 138.15 o 2 6 0 27257.61 27121.94 378.85 o 3 6 0 88.20 112.07 7.45 o 4 6 0 20795.47 20501.77 263.17 o 5 6 0 2566.95 2479.61 44.18 o 6 6 0 657.01 696.22 20.38 o 7 6 0 7912.02 7771.67 156.86 o 8 6 0 635.13 541.58 48.37 o 9 6 0 6.18 -2.86 13.80 o 10 6 0 344.93 317.07 48.37 o 11 6 0 31.97 59.56 27.85 o 1 7 0 253.94 273.18 13.17 o 2 7 0 5364.37 5010.56 81.11 o 3 7 0 3250.20 3232.76 58.47 o 4 7 0 8274.92 8367.38 116.63 o 5 7 0 15639.31 15640.09 206.77 o 6 7 0 1345.38 1245.46 36.24 o 7 7 0 5692.52 5438.91 201.56 o 8 7 0 3864.52 3648.40 154.18 o 9 7 0 2835.99 2614.26 129.81 o 10 7 0 30.99 6.71 18.03 o 11 7 0 1144.07 1093.33 86.17 o 0 8 0 21696.79 21145.75 585.27 o 1 8 0 1140.61 1199.78 27.90 o 2 8 0 9221.02 8910.39 136.13 o 3 8 0 20356.56 20904.22 340.69 o 4 8 0 2111.95 1935.05 47.97 o 5 8 0 1.06 19.64 7.52 o 6 8 0 2432.51 2481.21 59.19 o 7 8 0 2608.16 2513.92 116.76 o 8 8 0 90.81 122.10 30.34 o 9 8 0 1202.82 1272.63 84.43 o 10 8 0 855.15 906.94 75.85 o 1 9 0 4130.33 4232.30 84.36 o 2 9 0 11.98 18.26 7.38 o 3 9 0 2334.32 2271.23 54.57 o 4 9 0 4500.51 4525.49 101.73 o 5 9 0 8.39 31.05 9.44 o 6 9 0 3720.25 3791.65 97.30 o 7 9 0 3066.84 3187.85 139.51 o 8 9 0 71.73 109.67 30.34 o 9 9 0 1569.90 1577.76 97.73 o 10 9 0 690.77 699.66 67.14 o 0 10 0 4064.93 3855.18 143.12 o 1 10 0 3076.36 2863.65 81.59 o 2 10 0 127.40 125.89 17.66 o 3 10 0 4044.79 3678.50 169.83 o 4 10 0 4010.75 3778.52 82.40 o 5 10 0 255.63 232.55 18.70 o 6 10 0 1571.74 1699.15 49.89 o 7 10 0 3.08 2.11 14.80 o 8 10 0 134.23 194.59 37.92 o 9 10 0 48.67 51.48 27.48 o 1 11 0 2428.54 2302.92 73.54 o 2 11 0 830.05 745.32 50.98 o 3 11 0 10.87 9.99 10.30 o 4 11 0 2.32 8.39 10.97 o 5 11 0 170.99 184.66 24.31 o 6 11 0 11.42 16.75 10.49 o 7 11 0 619.87 694.07 59.31 o 8 11 0 383.69 363.45 49.24 o 0 12 0 130.26 157.04 30.21 o 1 12 0 547.40 453.14 39.17 o 2 12 0 5.10 0.79 10.67 o 3 12 0 1756.49 1739.88 64.27 o 4 12 0 175.08 168.31 23.05 o 5 12 0 0.31 2.09 13.43 o 6 12 0 11.50 40.85 15.27 o 1 13 0 18.60 25.77 13.10 o 2 13 0 736.34 650.21 39.33 o 3 13 0 182.81 218.79 26.60 o 4 13 0 667.74 809.43 65.59 o 5 13 0 343.19 436.85 46.75 o 0 14 0 12.63 -17.16 11.44 o 1 14 0 163.22 195.08 26.38 o 2 14 0 599.98 739.26 44.00 o 3 14 0 204.51 209.76 27.95 o -13 0 1 2279.30 2295.62 103.59 o -11 0 1 74.91 113.15 25.89 o -9 0 1 3547.61 3672.23 114.82 o -7 0 1 4612.40 4611.76 145.35 o -5 0 1 4759.39 4739.68 101.60 o -3 0 1 864.18 849.58 29.93 o -1 0 1 28081.13 26628.80 787.45 o 1 0 1 31806.64 33648.95 950.83 o 3 0 1 9172.02 10747.99 227.35 o 5 0 1 25541.86 25612.07 532.84 o 7 0 1 15990.14 14885.26 1138.15 o 9 0 1 1301.32 1252.36 55.78 o 11 0 1 1226.00 1062.93 57.52 o -13 1 1 175.12 183.22 24.08 o -12 1 1 2358.85 2289.08 69.26 o -11 1 1 424.72 508.29 31.66 o -10 1 1 50.31 153.02 18.20 o -9 1 1 1016.25 1065.90 37.33 o -8 1 1 6842.00 7195.42 129.70 o -7 1 1 1184.50 1108.56 34.07 o -6 1 1 114.71 149.34 9.34 o -5 1 1 9352.93 9942.44 135.84 o -4 1 1 459.65 508.84 22.58 o -3 1 1 7173.88 7721.74 104.99 o -2 1 1 34081.60 35588.12 574.84 o -1 1 1 7120.96 7329.64 147.07 o 0 1 1 324.24 338.58 14.30 o 2 1 1 19723.72 21473.34 385.17 o 3 1 1 18847.08 20211.10 257.86 o 4 1 1 344.88 398.20 10.26 o 5 1 1 1243.61 1337.50 35.21 o 6 1 1 8328.40 9273.19 149.03 o 7 1 1 6489.34 6783.99 117.12 o 8 1 1 28836.97 29676.88 445.98 o 9 1 1 3895.94 3972.96 82.85 o 10 1 1 4205.04 4125.56 89.15 o 11 1 1 28.72 34.09 11.61 o 12 1 1 67.52 102.88 17.52 o -13 2 1 2.89 20.05 13.56 o -12 2 1 3009.45 3107.98 83.35 o -11 2 1 670.50 701.81 35.65 o -10 2 1 253.75 225.67 21.38 o -9 2 1 9718.97 9818.22 177.69 o -8 2 1 5385.43 5303.99 102.61 o -7 2 1 4192.26 3886.99 78.27 o -6 2 1 29283.76 30967.35 401.29 o -5 2 1 13337.11 14931.54 199.47 o -4 2 1 997.12 1067.80 19.52 o -3 2 1 14939.22 16217.41 190.17 o -2 2 1 10780.53 11933.17 140.06 o -1 2 1 163.76 178.41 10.29 o 0 2 1 48953.57 46116.38 2394.93 o 1 2 1 5972.35 6237.95 101.72 o 2 2 1 5432.75 5883.50 77.15 o 3 2 1 14981.80 15678.88 181.78 o 4 2 1 3047.29 3051.39 41.21 o 5 2 1 10260.43 10836.82 130.37 o 6 2 1 6104.57 6638.05 95.02 o 7 2 1 13426.49 13550.19 213.84 o 8 2 1 395.43 397.94 20.82 o 9 2 1 51.45 51.58 10.39 o 10 2 1 6869.67 6515.38 124.91 o 11 2 1 35.09 40.12 12.25 o 12 2 1 86.41 108.52 17.68 o -12 3 1 757.30 726.74 39.36 o -11 3 1 1781.02 1761.95 56.53 o -10 3 1 347.36 281.94 23.78 o -9 3 1 1238.33 1271.69 42.31 o -8 3 1 1988.73 2069.95 53.60 o -7 3 1 2450.97 2499.91 57.85 o -6 3 1 8666.91 8857.81 112.72 o -5 3 1 18934.30 19385.12 229.38 o -4 3 1 29130.06 29463.88 340.14 o -3 3 1 980.05 1137.02 20.42 o -2 3 1 33759.68 33932.89 386.23 o -1 3 1 8400.24 9770.96 138.82 o 0 3 1 72325.82 68966.31 1066.68 o 1 3 1 20877.55 20357.34 282.10 o 2 3 1 51374.94 52096.32 711.67 o 3 3 1 9827.58 10467.14 135.32 o 4 3 1 6636.63 6453.83 87.31 o 5 3 1 2817.03 2856.69 41.13 o 6 3 1 58.25 110.83 7.79 o 7 3 1 9936.93 9613.76 158.51 o 8 3 1 557.45 546.32 31.48 o 9 3 1 4982.28 4939.73 98.22 o 10 3 1 1376.70 1210.15 41.27 o 11 3 1 694.26 641.65 32.70 o 12 3 1 410.55 334.32 32.22 o -12 4 1 310.44 328.07 36.38 o -11 4 1 1876.85 1947.06 60.07 o -10 4 1 3238.04 3126.97 77.43 o -9 4 1 1960.11 1943.70 54.60 o -8 4 1 872.67 792.35 31.11 o -7 4 1 39943.60 40735.69 604.52 o -6 4 1 466.94 550.25 15.83 o -5 4 1 51624.18 52659.45 602.23 o -4 4 1 11025.36 11693.36 142.95 o -3 4 1 2268.74 2510.50 37.07 o -2 4 1 9515.32 9975.08 129.45 o -1 4 1 14141.40 14965.79 210.63 o 0 4 1 11821.94 12290.86 238.66 o 1 4 1 4962.11 4992.51 86.02 o 2 4 1 2852.14 2622.18 46.71 o 3 4 1 32983.64 33710.88 606.42 o 4 4 1 313.50 277.13 11.98 o 5 4 1 9755.88 9188.22 124.01 o 6 4 1 5885.11 6062.46 86.68 o 7 4 1 414.55 443.47 24.02 o 8 4 1 4.05 20.86 9.32 o 9 4 1 4721.95 4417.23 104.61 o 10 4 1 1088.44 1019.10 44.11 o 11 4 1 459.20 476.03 44.02 o 12 4 1 399.21 281.76 52.47 o -12 5 1 105.21 109.23 21.58 o -11 5 1 858.33 797.61 37.58 o -10 5 1 325.19 300.50 24.12 o -9 5 1 68.60 44.78 13.14 o -8 5 1 5436.73 5483.86 113.80 o -7 5 1 8.44 9.11 5.88 o -6 5 1 6485.46 6676.99 90.09 o -5 5 1 459.08 409.13 14.41 o -4 5 1 31121.86 31349.81 363.97 o -3 5 1 5140.19 5506.93 77.95 o -2 5 1 1405.24 1285.82 31.41 o -1 5 1 21578.68 22715.66 317.14 o 0 5 1 26596.38 26083.56 494.47 o 1 5 1 12997.70 13370.25 218.04 o 2 5 1 56865.86 56239.96 770.13 o 3 5 1 10432.96 10983.21 144.11 o 4 5 1 1656.40 1812.67 32.56 o 5 5 1 7564.40 7455.32 103.79 o 6 5 1 3606.05 3726.93 62.61 o 7 5 1 1145.99 1072.18 38.32 o 8 5 1 1766.90 1748.81 54.21 o 9 5 1 8.75 3.13 12.36 o 10 5 1 991.37 878.22 71.50 o 11 5 1 200.02 237.86 46.13 o 12 5 1 2546.15 2219.23 133.04 o -11 6 1 6.39 8.95 21.88 o -10 6 1 70.46 46.66 17.88 o -9 6 1 747.48 651.88 37.76 o -8 6 1 4070.75 3782.21 81.62 o -7 6 1 7875.54 7766.73 117.67 o -6 6 1 12207.23 12341.96 168.63 o -5 6 1 1797.81 1950.78 40.17 o -4 6 1 2507.25 2498.11 43.69 o -3 6 1 6771.64 6670.87 93.07 o -2 6 1 5306.22 5289.34 83.58 o -1 6 1 123.75 178.64 10.52 o 0 6 1 12327.12 11611.20 232.33 o 1 6 1 2833.54 2771.50 54.78 o 2 6 1 82.12 115.45 8.83 o 3 6 1 32996.26 31742.71 396.99 o 4 6 1 1407.93 1484.24 28.98 o 5 6 1 3330.59 3282.27 53.41 o 6 6 1 13.91 31.63 6.01 o 7 6 1 469.32 462.42 43.64 o 8 6 1 751.77 612.63 53.34 o 9 6 1 1841.59 1781.30 100.09 o 10 6 1 1090.47 985.03 76.35 o 11 6 1 9.94 16.79 20.89 o -11 7 1 673.94 707.25 73.86 o -10 7 1 5.16 12.31 19.02 o -9 7 1 1519.16 1298.61 85.05 o -8 7 1 927.49 786.70 61.18 o -7 7 1 237.57 254.98 17.26 o -6 7 1 445.91 469.68 17.80 o -5 7 1 7036.17 6853.83 122.68 o -4 7 1 6452.77 6951.68 100.16 o -3 7 1 584.16 588.10 54.51 o -2 7 1 323.03 345.47 13.78 o -1 7 1 2204.82 2002.62 38.58 o 0 7 1 466.24 450.79 22.77 o 1 7 1 14354.30 14768.28 244.24 o 2 7 1 632.22 592.77 18.84 o 3 7 1 3897.26 3642.23 64.23 o 4 7 1 11614.65 11284.38 191.92 o 5 7 1 2163.27 2074.82 49.50 o 6 7 1 5026.56 4900.41 95.54 o 7 7 1 134.61 220.70 34.69 o 8 7 1 1444.25 1383.41 84.05 o 9 7 1 384.31 425.49 50.36 o 10 7 1 2194.87 2133.56 120.11 o 11 7 1 1320.76 1077.91 86.04 o -10 8 1 953.11 839.67 71.12 o -9 8 1 6.81 19.15 20.39 o -8 8 1 20.38 45.76 22.26 o -7 8 1 3.92 17.44 14.30 o -6 8 1 1631.38 1546.88 43.36 o -5 8 1 380.51 368.36 19.78 o -4 8 1 5336.06 5619.05 124.37 o -3 8 1 110.99 136.97 10.98 o -2 8 1 1242.84 1173.94 28.62 o -1 8 1 5969.58 5845.82 93.66 o 0 8 1 2751.85 2557.04 54.32 o 1 8 1 9377.28 9388.06 198.09 o 2 8 1 2918.45 2706.04 59.30 o 3 8 1 1920.09 1741.95 44.26 o 4 8 1 5898.17 5525.10 105.48 o 5 8 1 3392.61 3157.81 89.17 o 6 8 1 1005.11 1070.13 48.99 o 7 8 1 164.81 146.72 30.59 o 8 8 1 25.51 10.57 19.15 o 9 8 1 0.17 -5.97 17.41 o 10 8 1 705.18 659.01 64.04 o -10 9 1 499.26 466.77 58.81 o -9 9 1 246.40 217.84 42.15 o -8 9 1 1599.16 1607.85 93.75 o -7 9 1 37.29 29.62 12.83 o -6 9 1 344.32 298.94 20.16 o -5 9 1 2191.39 2234.43 89.41 o -4 9 1 14.09 13.17 7.98 o -3 9 1 1066.98 985.12 31.96 o -2 9 1 11865.48 12251.37 212.07 o -1 9 1 2785.22 2756.96 62.22 o 0 9 1 1279.73 1249.95 45.45 o 1 9 1 155.70 114.63 15.69 o 2 9 1 458.25 414.78 19.98 o 3 9 1 831.95 750.48 27.77 o 4 9 1 1034.90 1059.30 39.98 o 5 9 1 7824.70 7505.58 140.08 o 6 9 1 157.89 167.36 23.94 o 7 9 1 300.00 325.15 42.28 o 8 9 1 3744.78 3744.77 163.26 o 9 9 1 261.85 235.75 43.39 o 10 9 1 7.82 21.64 20.64 o -9 10 1 3059.36 3271.78 156.54 o -8 10 1 21.41 55.08 24.37 o -7 10 1 0.45 4.31 10.92 o -6 10 1 4.07 9.82 8.61 o -5 10 1 728.23 740.47 30.56 o -4 10 1 30.37 39.75 13.31 o -3 10 1 6950.16 6831.22 158.74 o -2 10 1 428.18 386.31 27.19 o -1 10 1 300.23 281.62 23.47 o 0 10 1 239.93 215.56 21.55 o 1 10 1 3435.54 3375.15 91.92 o 2 10 1 810.32 774.51 29.21 o 3 10 1 660.22 660.59 27.25 o 4 10 1 224.40 166.02 15.98 o 5 10 1 806.50 906.71 33.80 o 6 10 1 260.08 219.21 19.27 o 7 10 1 2739.63 2909.57 134.41 o 8 10 1 64.41 93.13 31.21 o 9 10 1 146.91 96.24 32.58 o -7 11 1 261.82 309.98 39.54 o -6 11 1 74.61 67.75 16.34 o -5 11 1 422.01 406.80 34.26 o -4 11 1 1.10 5.34 12.12 o -3 11 1 867.09 847.16 41.28 o -2 11 1 11568.35 11883.62 256.25 o -1 11 1 1786.72 1775.55 62.51 o 0 11 1 2303.17 2260.07 89.65 o 1 11 1 135.52 135.22 19.48 o 2 11 1 18.26 14.49 10.25 o 3 11 1 146.12 115.96 18.50 o 4 11 1 4858.90 5125.64 130.29 o 5 11 1 582.40 632.04 29.60 o 6 11 1 1434.90 1559.32 49.42 o 7 11 1 414.93 398.39 49.49 o 8 11 1 718.15 750.89 65.65 o -7 12 1 91.58 112.16 29.47 o -6 12 1 0.63 -3.89 17.97 o -5 12 1 355.54 391.42 31.81 o -4 12 1 3140.26 3279.28 98.65 o -3 12 1 1047.18 1043.20 48.57 o -2 12 1 2416.61 2495.56 81.13 o -1 12 1 260.72 290.37 47.75 o 0 12 1 2002.27 1930.19 135.47 o 1 12 1 424.29 420.41 31.55 o 2 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