#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221420.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_2221420_Fobs loop_ _publ_author_name 'Cao, Quanfu' 'Li, Dacheng' _publ_section_title ; Diaqua[N,N'-bis(3-carboxyprop-2-enoyl)pyridine-2,6-dicarbohydrazidato(2--)]cadmium(II) N,N-dimethylformamide disolvate ; _journal_coeditor_code KP2207 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m464 _journal_page_last m465 _journal_volume 65 _journal_year 2009 _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 99.508 _cell_angle_gamma 90.000 _cell_length_a 18.6176 _cell_length_b 12.6065 _cell_length_c 12.0038 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file kp2207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071114b in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 861.17 _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 2 0 0 106248.27 108321.07 1445.62 o 4 0 0 7630.14 7829.66 90.73 o 6 0 0 25543.03 26054.54 253.94 o 8 0 0 17451.70 16765.44 190.12 o 10 0 0 24488.61 25596.88 277.57 o 12 0 0 9201.62 8964.79 142.90 o 14 0 0 256.25 244.15 35.85 o 16 0 0 4798.56 4698.19 204.71 o 18 0 0 1923.03 2061.90 106.43 o 20 0 0 2240.47 2712.85 283.72 o 1 1 0 24406.83 25738.64 873.13 o 3 1 0 7364.14 7515.03 66.15 o 5 1 0 34398.41 35632.67 254.54 o 7 1 0 231.10 192.59 25.69 o 9 1 0 5671.79 5442.36 66.29 o 11 1 0 4973.09 4676.20 66.74 o 13 1 0 1269.02 1304.13 39.75 o 15 1 0 417.01 473.22 33.51 o 17 1 0 281.22 280.03 34.53 o 19 1 0 126.32 87.71 44.09 o 21 1 0 184.90 118.60 49.33 o 0 2 0 3909.39 4061.42 63.81 o 2 2 0 27261.49 28190.08 501.05 o 4 2 0 911.23 909.67 24.64 o 6 2 0 17133.87 18202.23 275.66 o 8 2 0 4581.70 4281.04 69.98 o 10 2 0 6597.27 6680.23 88.99 o 12 2 0 1926.29 1740.68 48.64 o 14 2 0 657.90 789.07 44.41 o 16 2 0 48.52 34.52 24.88 o 18 2 0 627.04 720.04 54.68 o 20 2 0 530.12 387.95 60.14 o 1 3 0 34005.64 34587.66 270.22 o 3 3 0 24075.02 24387.76 228.99 o 5 3 0 13304.43 14163.69 156.42 o 7 3 0 12361.17 12878.43 135.22 o 9 3 0 5123.46 4932.28 72.27 o 11 3 0 12650.11 13058.13 178.67 o 13 3 0 2152.14 2176.80 72.33 o 15 3 0 1491.97 1505.91 53.05 o 17 3 0 655.60 776.49 98.72 o 19 3 0 1336.58 1331.58 125.92 o 0 4 0 419.70 505.07 30.19 o 2 4 0 3812.21 4027.83 71.26 o 4 4 0 1764.58 1708.73 35.90 o 6 4 0 4510.42 4603.40 78.09 o 8 4 0 1217.06 1056.43 37.09 o 10 4 0 174.84 103.59 32.99 o 12 4 0 1.36 -28.36 18.91 o 14 4 0 47.84 10.83 28.26 o 16 4 0 402.52 390.55 50.99 o 18 4 0 49.51 43.65 49.88 o 20 4 0 13.29 2.17 65.15 o 1 5 0 9324.30 9962.33 109.41 o 3 5 0 3241.10 3192.82 54.25 o 5 5 0 3967.10 3974.50 97.77 o 7 5 0 14559.36 14627.32 177.39 o 9 5 0 28014.18 29258.10 272.31 o 11 5 0 8452.90 8584.51 151.00 o 13 5 0 2108.64 2166.02 79.21 o 15 5 0 90.98 68.93 37.23 o 17 5 0 678.59 700.28 81.66 o 19 5 0 494.86 475.08 145.85 o 0 6 0 54027.45 57261.62 638.47 o 2 6 0 33762.09 35017.73 297.88 o 4 6 0 4422.86 4281.36 68.96 o 6 6 0 5440.21 5253.07 186.71 o 8 6 0 4668.95 4449.05 100.50 o 10 6 0 7256.87 7512.39 140.39 o 12 6 0 3280.98 3324.68 98.49 o 14 6 0 2175.25 2127.05 82.46 o 16 6 0 1914.36 1923.67 107.43 o 18 6 0 1761.02 1772.32 120.89 o 20 6 0 730.91 795.43 94.69 o 1 7 0 15.68 6.73 14.54 o 3 7 0 42.26 18.67 14.26 o 5 7 0 1675.94 1581.30 44.29 o 7 7 0 116.40 70.96 27.89 o 9 7 0 23.93 -0.81 21.21 o 11 7 0 1160.72 1141.61 62.13 o 13 7 0 923.26 929.77 63.38 o 15 7 0 464.17 426.28 146.93 o 17 7 0 37.44 -38.77 44.52 o 19 7 0 4.37 17.50 57.21 o 0 8 0 8698.70 9066.75 170.72 o 2 8 0 7775.95 7748.03 159.16 o 4 8 0 5369.34 5300.00 95.07 o 6 8 0 4288.25 4273.92 101.70 o 8 8 0 6709.53 7013.31 137.70 o 10 8 0 1962.91 1917.05 74.34 o 12 8 0 55.05 41.45 41.88 o 14 8 0 14.25 -53.25 35.50 o 16 8 0 85.99 137.21 64.06 o 18 8 0 424.29 403.47 78.11 o 1 9 0 10139.05 10210.06 136.43 o 3 9 0 5467.23 5443.27 116.57 o 5 9 0 5052.70 5244.21 117.46 o 7 9 0 1620.97 1544.30 67.67 o 9 9 0 4449.47 4518.74 115.15 o 11 9 0 2346.54 2314.73 115.60 o 13 9 0 652.18 817.80 95.18 o 15 9 0 3.03 -50.81 40.63 o 17 9 0 18.55 -30.86 52.71 o 0 10 0 34.99 -8.56 27.80 o 2 10 0 2313.96 2104.42 76.33 o 4 10 0 75.81 47.66 30.69 o 6 10 0 731.88 808.42 61.36 o 8 10 0 1698.39 1695.85 77.04 o 10 10 0 755.15 1020.51 94.38 o 12 10 0 188.94 99.75 56.70 o 14 10 0 377.26 364.39 75.43 o 16 10 0 40.84 14.80 57.77 o 1 11 0 6729.75 6564.75 144.55 o 3 11 0 4171.56 4099.93 110.98 o 5 11 0 124.91 87.23 34.87 o 7 11 0 2555.43 2485.10 92.09 o 9 11 0 3384.23 3292.81 137.98 o 11 11 0 3041.10 3093.21 140.21 o 13 11 0 1685.83 1827.66 116.89 o 0 12 0 1089.63 926.46 125.20 o 2 12 0 6199.99 6004.67 177.86 o 4 12 0 5038.36 4946.68 138.41 o 6 12 0 3408.14 3431.41 110.15 o 8 12 0 618.26 802.81 89.29 o 10 12 0 175.87 146.94 56.25 o 12 12 0 933.62 1334.71 208.82 o 1 13 0 14.98 -73.81 49.21 o 3 13 0 96.13 101.20 50.09 o 5 13 0 36.25 -12.63 35.38 o 7 13 0 0.13 -32.48 44.82 o 9 13 0 196.20 107.22 57.60 o 0 14 0 3167.72 3103.67 199.01 o 2 14 0 2291.99 2087.15 144.38 o 4 14 0 1321.59 1361.89 101.89 o 6 14 0 810.99 579.77 117.98 o -21 1 1 755.15 738.46 73.58 o -19 1 1 1505.86 1462.09 79.54 o -17 1 1 1223.38 1236.36 60.32 o -15 1 1 2849.36 2886.91 68.23 o -13 1 1 10191.65 10251.70 110.97 o -11 1 1 10980.09 10829.93 107.72 o -9 1 1 16613.70 16889.48 137.60 o -7 1 1 999.71 912.58 28.21 o -5 1 1 372.41 266.04 12.87 o -3 1 1 10142.94 11619.25 117.45 o -1 1 1 12503.92 13794.41 136.23 o 1 1 1 56703.53 58756.22 499.73 o 3 1 1 26203.70 26647.68 311.80 o 5 1 1 460.47 514.15 44.81 o 7 1 1 7752.85 7813.43 77.71 o 9 1 1 4137.19 3808.49 55.58 o 11 1 1 3511.49 3628.70 63.34 o 13 1 1 3365.13 3561.77 64.15 o 15 1 1 1978.43 2023.29 53.56 o 17 1 1 2845.97 2866.16 85.86 o 19 1 1 1231.01 1277.80 97.03 o 21 1 1 414.02 319.93 112.19 o -20 2 1 798.59 877.28 77.06 o -18 2 1 1373.38 1333.81 74.91 o -16 2 1 1006.90 1018.60 48.58 o -14 2 1 3091.45 3079.59 74.31 o -12 2 1 7352.01 7622.55 161.62 o -10 2 1 26259.18 27314.08 238.51 o -8 2 1 30706.54 31590.55 276.19 o -6 2 1 448.80 377.92 26.07 o -4 2 1 4495.86 4634.36 56.34 o -2 2 1 19223.56 19790.05 339.58 o 0 2 1 2510.90 2278.46 32.54 o 2 2 1 28300.01 29246.42 354.32 o 4 2 1 160.78 253.63 34.48 o 6 2 1 9790.31 9385.69 146.38 o 8 2 1 6117.43 5911.70 76.72 o 10 2 1 2393.40 2278.28 50.96 o 12 2 1 8029.13 7939.21 157.22 o 14 2 1 5324.82 5351.44 93.04 o 16 2 1 2682.16 2675.53 71.11 o 18 2 1 1197.98 1248.29 132.66 o 20 2 1 390.80 287.35 108.57 o -21 3 1 242.68 112.94 49.58 o -19 3 1 282.51 199.59 49.69 o -17 3 1 148.91 130.88 33.98 o -15 3 1 422.80 307.42 41.43 o -13 3 1 1710.75 1643.87 62.61 o -11 3 1 244.57 216.66 24.24 o -9 3 1 1391.44 1377.87 45.29 o -7 3 1 1111.30 1177.77 30.75 o -5 3 1 140.30 133.66 13.16 o -3 3 1 6861.99 7024.68 118.36 o -1 3 1 9860.13 10188.22 97.52 o 1 3 1 5701.02 5965.30 94.02 o 3 3 1 1855.69 1870.63 42.64 o 5 3 1 1237.21 1205.75 38.41 o 7 3 1 1689.88 1673.85 45.33 o 9 3 1 716.87 661.44 55.37 o 11 3 1 380.74 337.04 31.65 o 13 3 1 80.96 35.15 23.91 o 15 3 1 1.87 -22.61 22.91 o 17 3 1 285.41 182.32 52.91 o 19 3 1 38.85 -67.80 49.21 o 21 3 1 13.01 -9.41 83.96 o -20 4 1 795.58 853.98 94.41 o -18 4 1 1327.81 1305.28 67.69 o -16 4 1 1145.70 1165.04 58.30 o -14 4 1 2035.59 1970.70 66.48 o -12 4 1 1893.55 1839.94 75.07 o -10 4 1 14838.31 14622.59 187.89 o -8 4 1 19757.25 20431.22 354.81 o -6 4 1 35293.66 37305.19 302.55 o -4 4 1 21475.78 22798.08 334.46 o -2 4 1 19315.20 19738.83 172.28 o 0 4 1 16196.50 16073.63 209.33 o 2 4 1 5962.51 6105.12 76.36 o 4 4 1 3725.12 3488.36 65.99 o 6 4 1 6826.36 6734.36 138.85 o 8 4 1 19195.22 20375.95 201.10 o 10 4 1 21220.41 21292.31 218.23 o 12 4 1 6340.57 6403.80 106.54 o 14 4 1 2599.61 2460.43 70.96 o 16 4 1 414.56 467.17 115.08 o 18 4 1 966.32 1219.55 96.68 o 20 4 1 524.84 787.76 198.67 o -19 5 1 619.50 678.01 115.09 o -17 5 1 2099.49 2003.00 90.30 o -15 5 1 2167.06 2171.83 86.43 o -13 5 1 2221.58 2122.77 78.00 o -11 5 1 925.17 977.30 53.84 o -9 5 1 13289.29 13415.54 149.86 o -7 5 1 4326.52 4041.35 74.50 o -5 5 1 13732.25 13901.61 137.30 o -3 5 1 3089.33 2979.26 49.70 o -1 5 1 14804.90 14870.92 145.40 o 1 5 1 30854.02 33324.68 279.09 o 3 5 1 28199.18 30029.00 271.27 o 5 5 1 9217.44 9326.77 136.27 o 7 5 1 2952.90 2808.96 94.21 o 9 5 1 5242.28 5101.53 86.46 o 11 5 1 2770.95 2706.78 98.52 o 13 5 1 4080.80 3870.36 119.40 o 15 5 1 503.37 547.49 72.33 o 17 5 1 587.40 643.91 82.74 o 19 5 1 560.64 523.29 83.31 o -20 6 1 92.10 14.14 85.05 o -18 6 1 38.76 45.15 48.10 o -16 6 1 28.71 -24.74 32.76 o -14 6 1 17.57 -41.32 27.55 o -12 6 1 3214.05 3276.20 96.70 o -10 6 1 1736.38 1635.77 52.35 o -8 6 1 256.72 245.70 30.77 o -6 6 1 11.22 31.19 19.21 o -4 6 1 2394.80 2311.71 58.62 o -2 6 1 12110.04 13684.09 144.25 o 0 6 1 89.10 167.14 25.89 o 2 6 1 17617.62 19657.95 190.76 o 4 6 1 3092.45 3444.01 64.63 o 6 6 1 3516.91 3547.48 67.12 o 8 6 1 3890.64 4003.01 88.88 o 10 6 1 814.17 723.21 53.18 o 12 6 1 87.17 71.18 31.28 o 14 6 1 60.92 32.34 61.52 o 16 6 1 599.54 670.07 83.25 o 18 6 1 32.03 13.03 51.18 o -19 7 1 1331.94 1545.32 113.54 o -17 7 1 1087.72 1223.59 172.63 o -15 7 1 3140.90 3184.61 106.34 o -13 7 1 3262.02 3383.34 104.41 o -11 7 1 6030.79 6009.19 146.52 o -9 7 1 3012.90 3088.88 84.22 o -7 7 1 14789.33 15830.75 210.46 o -5 7 1 8843.41 8849.54 109.15 o -3 7 1 16376.80 16479.76 170.08 o -1 7 1 6386.06 6005.10 88.84 o 1 7 1 9517.41 9309.44 118.49 o 3 7 1 6933.80 6603.10 96.84 o 5 7 1 3533.88 3242.26 66.97 o 7 7 1 9749.71 9735.29 134.52 o 9 7 1 6754.08 6802.98 133.98 o 11 7 1 7021.69 7805.83 196.73 o 13 7 1 1064.35 1203.01 95.00 o 15 7 1 1567.11 1523.48 99.17 o 17 7 1 1133.02 1292.45 127.37 o 19 7 1 1115.05 1365.84 121.98 o -18 8 1 939.78 1218.39 115.84 o -16 8 1 36.24 14.74 44.48 o -14 8 1 192.03 113.92 41.07 o -12 8 1 675.83 691.56 60.78 o -10 8 1 5369.51 5403.20 161.60 o -8 8 1 3756.58 3965.63 100.29 o -6 8 1 1699.20 1738.12 65.88 o -4 8 1 961.34 830.47 48.70 o -2 8 1 7086.63 7086.55 103.02 o 0 8 1 644.98 622.79 36.49 o 2 8 1 9361.93 9439.13 125.91 o 4 8 1 1428.09 1472.48 53.05 o 6 8 1 5961.21 5810.80 121.28 o 8 8 1 328.06 324.27 51.11 o 10 8 1 451.96 408.32 46.65 o 12 8 1 1747.47 1641.89 98.73 o 14 8 1 2526.06 2552.33 125.61 o 16 8 1 363.49 303.24 68.31 o 18 8 1 10.25 -8.25 53.67 o -17 9 1 1138.98 1336.00 119.64 o -15 9 1 491.09 560.97 81.15 o -13 9 1 827.24 842.53 89.91 o -11 9 1 2173.63 2082.56 153.78 o -9 9 1 2229.11 2071.48 114.34 o -7 9 1 977.21 920.50 58.43 o -5 9 1 42.25 -30.09 22.00 o -3 9 1 72.76 93.02 28.79 o -1 9 1 5857.69 5555.71 95.11 o 1 9 1 7421.76 7216.39 112.31 o 3 9 1 4136.31 4006.57 81.94 o 5 9 1 2058.89 1864.17 72.16 o 7 9 1 19.47 33.82 28.19 o 9 9 1 802.41 742.73 62.12 o 11 9 1 500.87 503.89 76.49 o 13 9 1 698.79 858.73 93.74 o 15 9 1 518.39 467.93 80.51 o 17 9 1 456.09 443.35 90.12 o -16 10 1 1567.35 1704.15 159.93 o -14 10 1 895.26 1152.87 114.02 o -12 10 1 5090.81 5005.15 172.32 o -10 10 1 6013.24 5978.64 509.18 o -8 10 1 13328.80 13406.47 483.42 o -6 10 1 7449.31 7500.93 150.54 o -4 10 1 10208.08 10268.35 176.79 o -2 10 1 2812.48 2932.02 96.25 o 0 10 1 8337.83 8210.71 125.55 o 2 10 1 411.88 461.16 52.86 o 4 10 1 7081.28 7159.19 144.45 o 6 10 1 1875.78 1819.37 76.80 o 8 10 1 6215.88 6152.11 253.41 o 10 10 1 3967.65 4186.62 260.24 o 12 10 1 6227.66 6048.76 280.83 o 14 10 1 2653.16 2635.59 136.60 o -15 11 1 512.89 563.62 89.80 o -13 11 1 271.42 336.54 73.57 o -11 11 1 117.73 95.90 54.25 o -9 11 1 2227.25 2285.05 140.43 o -7 11 1 6529.08 6834.35 193.62 o -5 11 1 2541.90 2320.89 86.33 o -3 11 1 8.37 -36.41 25.47 o -1 11 1 106.06 49.63 31.26 o 1 11 1 2208.44 2166.75 104.06 o 3 11 1 3425.43 3602.26 104.54 o 5 11 1 243.78 235.38 60.08 o 7 11 1 24.84 5.49 40.53 o 9 11 1 582.95 630.62 78.55 o 11 11 1 2415.69 2518.66 159.93 o 13 11 1 1719.58 1863.54 119.42 o -12 12 1 629.78 776.09 96.01 o -10 12 1 1749.00 1667.22 108.18 o -8 12 1 703.07 644.10 83.26 o -6 12 1 1519.97 1466.58 94.41 o -4 12 1 5.69 -21.15 30.57 o -2 12 1 792.69 854.80 113.62 o 0 12 1 2211.79 1979.32 105.66 o 2 12 1 3791.27 3155.83 129.90 o 4 12 1 1470.85 1276.22 73.00 o 6 12 1 403.26 376.23 52.78 o 8 12 1 8.44 -22.29 41.96 o 10 12 1 1031.56 971.94 248.27 o 12 12 1 343.19 443.45 79.31 o -11 13 1 1465.97 1425.69 252.96 o -9 13 1 1367.68 1356.76 105.51 o -7 13 1 2679.74 2954.04 246.85 o -5 13 1 2177.59 2325.85 117.59 o -3 13 1 974.27 1106.76 173.72 o -1 13 1 2600.03 2713.42 125.88 o 1 13 1 2634.91 2733.14 125.63 o 3 13 1 3006.93 3015.38 191.05 o 5 13 1 2750.33 2592.11 124.61 o 7 13 1 679.65 877.53 163.57 o 9 13 1 989.17 1271.44 296.42 o -6 14 1 14.03 -39.09 74.55 o -4 14 1 23.07 28.23 76.73 o -2 14 1 38.82 59.54 53.71 o 0 14 1 452.58 566.10 121.96 o 2 14 1 213.44 286.03 70.94 o 4 14 1 899.05 946.98 98.42 o 6 14 1 74.52 81.79 82.51 o -22 0 2 1045.37 1123.38 159.21 o -20 0 2 1327.02 1364.36 138.22 o -18 0 2 1635.00 1702.37 97.54 o -16 0 2 6501.02 6723.90 220.76 o -14 0 2 8356.14 8198.80 138.65 o -12 0 2 30203.26 29751.03 318.34 o -10 0 2 473.34 442.86 35.12 o -8 0 2 9730.85 9260.52 119.43 o -6 0 2 18925.93 18333.43 232.23 o -4 0 2 49273.00 50496.42 444.71 o -2 0 2 6447.58 6351.42 128.09 o 0 0 2 13629.40 13820.93 236.64 o 2 0 2 40106.02 42636.43 460.02 o 4 0 2 741616.81 710646.81 13100.14 o 6 0 2 81152.87 83907.16 1152.29 o 8 0 2 14850.23 14855.13 196.66 o 10 0 2 2509.22 2273.51 78.66 o 12 0 2 1663.64 1521.20 64.90 o 14 0 2 5103.66 5096.48 115.69 o 16 0 2 3660.14 3802.86 107.21 o 18 0 2 648.41 685.27 71.53 o 20 0 2 761.13 830.21 135.33 o -21 1 2 501.21 484.98 111.83 o 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