#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017803.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_2017803_Fobs loop_ _publ_author_name 'Wang, Jing-lin' 'Liu, Bin' 'Yang, Bin-sheng' _publ_section_title ; Bis{\m-2-[(2-carbamoylhydrazin-1-ylidene)methyl]phenolato}bis[chloridozinc(II)] methanol disolvate, with non-aromatic--aromatic \p--\p stacking and N---H···Cl---Zn hydrogen bonding ; _journal_coeditor_code FA3235 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m280 _journal_page_last m282 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.066 _cell_angle_beta 80.565 _cell_angle_gamma 76.003 _cell_length_a 6.9061 _cell_length_b 8.3585 _cell_length_c 11.7666 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file fa3235Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090315d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.48 _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' 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 0 807.52 829.15 12.50 o 2 0 0 3549.75 4105.95 43.66 o 3 0 0 499.53 485.47 16.86 o 4 0 0 1095.87 1152.35 31.94 o 5 0 0 652.53 661.15 26.77 o 6 0 0 732.84 751.07 22.63 o 7 0 0 390.24 394.70 27.91 o -7 1 0 28.95 17.15 16.53 o -6 1 0 2.82 -8.73 12.27 o -5 1 0 319.56 352.59 20.41 o -4 1 0 560.57 553.24 14.90 o -3 1 0 1228.95 1236.08 18.40 o -2 1 0 101.14 105.84 5.24 o 0 1 0 7219.27 9529.38 193.97 o 1 1 0 5346.08 4687.28 406.35 o 3 1 0 371.16 391.23 16.71 o 4 1 0 772.27 750.29 26.21 o 5 1 0 439.05 385.38 22.66 o 6 1 0 317.93 357.51 25.92 o 7 1 0 303.14 321.46 26.80 o -7 2 0 219.21 210.88 26.69 o -6 2 0 9.31 16.23 15.34 o -5 2 0 508.21 515.52 28.95 o -4 2 0 2196.62 2357.89 52.54 o -3 2 0 5159.63 6393.36 80.65 o -2 2 0 2184.99 2504.52 24.02 o -1 2 0 2016.74 2312.94 34.79 o 0 2 0 582.88 575.91 27.21 o 1 2 0 4213.72 3887.29 682.37 o 2 2 0 324.82 302.34 24.48 o 3 2 0 4503.07 4676.83 283.73 o 4 2 0 94.92 85.28 8.83 o 5 2 0 514.28 549.42 55.29 o 6 2 0 7.24 -0.30 10.09 o 8 2 0 91.86 85.96 21.48 o -7 3 0 39.64 10.91 18.78 o -6 3 0 27.42 20.93 13.31 o -5 3 0 34.02 24.92 15.49 o -4 3 0 960.87 957.18 36.79 o -3 3 0 1256.56 1418.69 40.11 o -2 3 0 1214.79 1135.12 30.54 o -1 3 0 120.53 126.11 3.36 o 0 3 0 0.57 28.84 9.21 o 1 3 0 1564.58 1654.75 100.43 o 2 3 0 1288.51 1214.55 206.83 o 3 3 0 3737.73 3679.13 74.66 o 4 3 0 1157.62 1048.03 79.27 o 5 3 0 152.41 129.25 16.30 o 6 3 0 0.75 7.80 10.02 o 7 3 0 58.01 65.88 18.15 o -6 4 0 445.49 400.40 29.47 o -5 4 0 314.78 306.01 25.69 o -4 4 0 587.18 509.42 27.95 o -3 4 0 217.75 214.54 18.37 o -2 4 0 482.79 522.18 25.47 o -1 4 0 662.14 691.44 12.06 o 0 4 0 1742.75 1948.97 43.59 o 1 4 0 45.64 50.03 6.83 o 2 4 0 210.21 227.31 46.53 o 3 4 0 42.07 60.52 10.00 o 4 4 0 415.26 461.99 18.83 o 5 4 0 30.37 55.53 16.56 o 6 4 0 32.29 31.28 17.60 o 7 4 0 19.71 33.94 16.86 o -5 5 0 199.91 231.47 27.58 o -4 5 0 247.62 206.74 22.85 o -3 5 0 2.22 -1.96 13.90 o -2 5 0 538.51 582.40 28.91 o -1 5 0 1927.96 1995.99 47.73 o 0 5 0 1564.49 1839.82 124.13 o 1 5 0 1033.93 1153.84 23.39 o 2 5 0 113.46 130.29 9.79 o 3 5 0 0.22 -8.64 5.81 o 4 5 0 247.96 263.18 16.19 o 5 5 0 410.06 463.75 50.76 o 6 5 0 292.72 405.94 33.75 o 7 5 0 215.24 255.17 27.95 o -5 6 0 117.69 116.42 24.18 o -4 6 0 65.44 54.94 14.94 o -3 6 0 409.22 379.32 28.73 o -2 6 0 1.74 -1.00 9.17 o -1 6 0 33.38 33.57 14.64 o 0 6 0 398.00 418.03 26.36 o 1 6 0 49.70 39.46 7.84 o 2 6 0 41.06 51.55 13.83 o 3 6 0 8.33 -0.98 8.31 o 4 6 0 10.78 11.52 9.56 o 5 6 0 30.32 36.65 12.75 o 6 6 0 55.94 92.58 23.14 o 7 6 0 40.83 37.41 20.78 o -4 7 0 278.04 279.32 29.65 o -3 7 0 143.52 81.30 16.82 o -2 7 0 307.78 256.69 23.48 o -1 7 0 22.55 10.91 13.27 o 0 7 0 37.49 37.82 15.64 o 1 7 0 107.93 118.71 18.34 o 2 7 0 151.25 165.86 14.64 o 3 7 0 348.64 405.06 24.60 o 4 7 0 158.45 211.49 26.32 o 5 7 0 46.86 71.14 14.96 o 6 7 0 1.25 -9.32 18.04 o -2 8 0 48.34 38.75 17.34 o -1 8 0 6.91 10.39 15.16 o 0 8 0 6.62 1.74 15.38 o 1 8 0 42.67 41.07 15.60 o 2 8 0 23.57 30.46 12.02 o 3 8 0 87.94 82.32 13.08 o 4 8 0 92.07 89.20 13.59 o 5 8 0 6.62 6.31 13.14 o -1 9 0 81.84 91.10 21.78 o 0 9 0 42.85 51.87 18.82 o 1 9 0 56.26 65.03 18.74 o 2 9 0 5.77 15.05 15.56 o 3 9 0 0.15 6.25 17.75 o 4 9 0 17.44 17.68 12.70 o -3 -9 1 5.72 5.92 18.71 o -2 -9 1 7.32 13.86 18.78 o -1 -9 1 36.59 44.81 14.60 o 0 -9 1 78.31 77.31 19.71 o -5 -8 1 3.14 3.14 11.27 o -4 -8 1 4.43 7.81 10.54 o -3 -8 1 1.04 -3.26 8.69 o -2 -8 1 8.87 8.13 17.15 o -1 -8 1 1.15 0.70 15.64 o 0 -8 1 91.98 98.68 16.93 o 1 -8 1 53.89 63.92 16.30 o 2 -8 1 119.38 107.70 18.52 o -6 -7 1 0.12 -10.00 11.96 o -5 -7 1 20.56 19.96 16.78 o -4 -7 1 154.41 197.90 25.92 o -3 -7 1 143.02 182.14 20.15 o -2 -7 1 276.48 329.71 18.49 o -1 -7 1 84.01 55.16 14.27 o 0 -7 1 20.24 12.64 15.08 o 1 -7 1 49.64 45.40 16.56 o 2 -7 1 226.48 180.53 19.63 o 3 -7 1 173.59 151.21 23.96 o 4 -7 1 21.78 25.77 15.38 o -7 -6 1 0.29 -3.25 21.52 o -6 -6 1 19.57 0.00 19.00 o -5 -6 1 8.65 12.75 12.11 o -4 -6 1 280.22 304.22 33.98 o -3 -6 1 331.16 332.69 17.63 o -2 -6 1 172.82 211.06 14.73 o -1 -6 1 245.35 245.15 13.36 o 0 -6 1 35.38 23.44 12.09 o 1 -6 1 126.99 106.29 15.20 o 2 -6 1 282.57 312.66 26.21 o 3 -6 1 1126.39 1012.01 41.81 o 4 -6 1 199.18 191.58 21.85 o 5 -6 1 87.13 86.18 18.86 o -7 -5 1 81.07 89.10 20.67 o -6 -5 1 80.20 122.00 24.40 o -5 -5 1 182.02 172.24 15.83 o -4 -5 1 97.60 91.68 11.80 o -3 -5 1 42.10 40.45 9.61 o -2 -5 1 6.28 19.46 10.78 o -1 -5 1 578.88 496.06 50.06 o 0 -5 1 53.08 64.46 8.35 o 1 -5 1 190.23 261.16 21.52 o 2 -5 1 1.53 5.55 9.80 o 3 -5 1 16.83 13.35 13.86 o 4 -5 1 530.89 487.87 31.46 o 5 -5 1 57.87 49.25 19.82 o -7 -4 1 230.42 188.55 24.25 o -6 -4 1 362.50 340.76 29.95 o -5 -4 1 64.44 64.96 16.56 o -4 -4 1 518.35 430.17 48.27 o -3 -4 1 224.69 246.06 24.51 o -2 -4 1 7.77 31.22 19.06 o -1 -4 1 3472.80 3187.86 59.04 o 0 -4 1 3163.16 3628.68 422.17 o 1 -4 1 1747.25 1910.40 45.05 o 2 -4 1 1165.74 1287.03 38.34 o 3 -4 1 0.31 -11.90 12.57 o 4 -4 1 303.11 266.15 22.81 o 5 -4 1 747.94 700.89 37.41 o 6 -4 1 488.68 473.60 32.83 o -7 -3 1 4.47 -11.28 16.56 o -6 -3 1 3.79 11.65 11.90 o -5 -3 1 8.98 7.10 9.58 o -4 -3 1 96.10 77.23 15.08 o -3 -3 1 109.50 107.49 11.95 o -2 -3 1 788.37 809.89 111.13 o -1 -3 1 192.58 175.67 14.09 o 0 -3 1 3691.23 4661.56 188.83 o 1 -3 1 817.26 960.67 16.75 o 2 -3 1 1140.92 1451.59 38.08 o 3 -3 1 85.89 90.43 13.98 o 4 -3 1 132.61 119.71 14.16 o 5 -3 1 675.33 655.24 32.02 o 6 -3 1 418.38 399.18 28.76 o -7 -2 1 18.52 21.59 16.27 o -6 -2 1 16.63 15.45 10.87 o -5 -2 1 181.62 197.76 19.45 o -4 -2 1 1107.15 1123.58 34.57 o -3 -2 1 4576.19 4423.20 63.15 o -2 -2 1 1612.68 1592.05 41.70 o -1 -2 1 20873.40 23730.55 225.04 o 0 -2 1 8028.80 9542.19 56.03 o 1 -2 1 218.95 304.27 13.79 o 2 -2 1 4251.20 4489.64 57.12 o 3 -2 1 1203.92 1400.66 45.44 o 4 -2 1 208.35 237.98 19.48 o 5 -2 1 188.25 193.17 19.89 o 6 -2 1 0.84 -3.62 9.46 o -7 -1 1 20.45 22.18 30.43 o -6 -1 1 25.33 20.04 12.46 o -5 -1 1 13.32 4.55 10.98 o -4 -1 1 535.47 555.49 24.29 o -3 -1 1 2527.77 2251.20 41.96 o -2 -1 1 1224.15 1202.44 24.84 o -1 -1 1 4120.34 4137.73 79.62 o 0 -1 1 136.83 127.05 10.04 o 1 -1 1 4886.15 6915.67 63.07 o 2 -1 1 5910.03 6366.31 40.92 o 3 -1 1 2927.62 3075.03 29.28 o 4 -1 1 814.64 780.10 17.66 o 5 -1 1 207.61 203.75 16.60 o 6 -1 1 18.13 10.91 12.42 o -7 0 1 342.28 339.61 27.14 o -6 0 1 913.03 1149.40 31.71 o -5 0 1 863.29 845.23 31.20 o -4 0 1 243.86 235.87 15.53 o -3 0 1 675.91 718.79 22.03 o -2 0 1 535.99 588.13 16.86 o -1 0 1 351.94 420.73 30.69 o 0 0 1 5211.95 5138.74 81.36 o 1 0 1 101.86 91.99 3.56 o 2 0 1 1608.98 1685.54 16.96 o 3 0 1 1402.09 1740.74 31.09 o 4 0 1 8.27 -0.20 5.13 o 5 0 1 401.26 423.88 20.32 o 6 0 1 118.83 130.25 20.48 o -7 1 1 153.40 186.04 22.81 o -6 1 1 193.66 204.15 21.37 o -5 1 1 1205.25 1286.60 64.09 o -4 1 1 90.18 92.02 21.07 o -3 1 1 190.72 208.36 15.95 o -2 1 1 1678.24 2478.09 170.64 o -1 1 1 4387.75 4203.00 123.11 o 0 1 1 3500.02 4007.35 29.65 o 1 1 1 4768.86 5033.77 278.23 o 2 1 1 4444.55 4672.03 147.98 o 3 1 1 85.36 93.76 9.83 o 4 1 1 1014.49 997.55 28.99 o 5 1 1 1455.91 1643.25 43.92 o 6 1 1 980.75 1013.59 27.24 o 7 1 1 749.10 728.77 29.60 o -7 2 1 32.82 22.74 14.38 o -6 2 1 29.12 30.43 15.82 o -5 2 1 54.63 47.40 13.09 o -4 2 1 1489.78 1592.55 75.03 o -3 2 1 487.94 539.43 22.63 o -2 2 1 66.86 75.19 14.95 o -1 2 1 6.45 3.34 9.96 o 0 2 1 2770.42 3357.42 25.79 o 1 2 1 98.19 80.61 29.45 o 2 2 1 1310.73 1259.72 36.87 o 3 2 1 357.31 398.47 15.32 o 4 2 1 370.37 362.61 31.04 o 5 2 1 302.40 304.54 15.95 o 6 2 1 255.24 269.52 38.65 o 7 2 1 356.96 382.06 28.65 o -6 3 1 20.74 15.56 12.98 o -5 3 1 207.29 206.22 21.04 o -4 3 1 1289.09 1335.02 43.74 o -3 3 1 2551.55 2836.08 58.01 o -2 3 1 2376.59 2833.59 26.92 o -1 3 1 9.95 7.57 3.10 o 0 3 1 433.86 408.90 18.98 o 1 3 1 1757.31 1975.18 53.64 o 2 3 1 1925.03 2047.52 53.18 o 3 3 1 1747.88 1656.64 95.41 o 4 3 1 1157.06 1329.17 83.46 o 5 3 1 108.34 105.58 9.67 o 6 3 1 1.09 -1.85 9.76 o 7 3 1 75.99 75.31 19.52 o 8 3 1 279.51 314.88 35.01 o -6 4 1 74.44 51.57 20.11 o -5 4 1 49.36 45.95 19.11 o -4 4 1 1.49 1.63 13.83 o -3 4 1 688.06 633.68 29.10 o -2 4 1 619.32 529.24 23.66 o -1 4 1 292.80 328.71 20.11 o 0 4 1 389.62 400.36 13.75 o 1 4 1 286.67 306.34 10.62 o 2 4 1 587.17 543.18 66.27 o 3 4 1 561.21 708.37 19.88 o 4 4 1 416.41 466.06 19.04 o 5 4 1 180.14 187.11 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76.33 76.76 11.97 o 4 7 1 1.88 11.90 12.92 o 5 7 1 29.38 34.48 12.65 o 6 7 1 36.74 29.06 15.79 o -3 8 1 17.98 10.61 13.24 o -2 8 1 138.53 130.66 22.33 o -1 8 1 2.41 6.25 10.17 o 0 8 1 6.82 -3.66 13.16 o 1 8 1 141.40 114.72 16.53 o 2 8 1 281.03 305.31 27.36 o 3 8 1 138.64 163.53 16.99 o 4 8 1 105.60 140.24 15.51 o 5 8 1 5.95 7.99 15.82 o 6 8 1 6.97 1.66 18.78 o -1 9 1 11.98 8.61 15.60 o 0 9 1 0.34 -6.84 10.98 o 1 9 1 0.13 -2.70 13.35 o 2 9 1 19.15 26.95 16.27 o 3 9 1 31.39 21.00 14.57 o 4 9 1 0.58 -0.81 9.06 o -2 -9 2 8.58 12.46 14.83 o -1 -9 2 3.79 1.22 12.57 o -5 -8 2 46.44 49.58 21.48 o -4 -8 2 0.19 1.07 12.56 o -3 -8 2 6.20 25.99 18.26 o -2 -8 2 36.68 59.12 21.59 o -1 -8 2 179.16 146.66 21.22 o 0 -8 2 106.66 109.32 21.15 o 1 -8 2 64.94 78.90 20.37 o 2 -8 2 119.89 131.95 24.11 o -6 -7 2 0.27 -5.66 14.62 o -5 -7 2 8.79 -0.80 12.95 o -4 -7 2 12.99 15.51 10.95 o -3 -7 2 5.45 21.90 12.07 o -2 -7 2 9.09 9.19 13.57 o -1 -7 2 139.63 116.09 19.34 o 0 -7 2 15.56 16.08 14.97 o 1 -7 2 63.04 56.90 19.52 o 2 -7 2 7.69 22.29 13.49 o 3 -7 2 43.85 36.38 17.52 o -6 -6 2 45.36 46.88 21.48 o -5 -6 2 22.59 19.71 15.88 o -4 -6 2 383.93 430.27 34.07 o -3 -6 2 89.88 93.08 12.88 o -2 -6 2 672.05 752.82 25.77 o -1 -6 2 55.22 49.10 8.59 o 0 -6 2 19.73 17.08 14.68 o 1 -6 2 66.11 77.01 17.93 o 2 -6 2 280.18 224.75 20.30 o 3 -6 2 259.30 265.19 27.25 o 4 -6 2 141.46 108.10 19.00 o -7 -5 2 4.37 -7.62 14.05 o -6 -5 2 10.90 14.86 14.79 o -5 -5 2 34.00 29.96 14.51 o -4 -5 2 109.72 124.17 33.40 o -3 -5 2 36.82 25.56 9.01 o -2 -5 2 554.08 621.65 21.28 o -1 -5 2 384.67 368.43 86.01 o 0 -5 2 131.27 107.66 18.56 o 1 -5 2 210.82 189.51 18.00 o 2 -5 2 1198.60 1251.36 42.78 o 3 -5 2 299.53 251.62 21.48 o 4 -5 2 400.59 348.45 25.84 o 5 -5 2 37.74 25.95 17.82 o -7 -4 2 96.30 89.73 23.18 o -6 -4 2 192.76 170.73 22.26 o -5 -4 2 173.89 147.88 19.34 o -4 -4 2 123.66 122.83 14.08 o -3 -4 2 141.46 158.61 12.64 o -2 -4 2 56.46 54.03 8.90 o -1 -4 2 5278.89 5690.61 424.42 o 0 -4 2 11.86 -9.58 11.13 o 1 -4 2 262.23 354.96 59.93 o 2 -4 2 133.39 163.89 17.93 o 3 -4 2 174.85 159.49 16.23 o 4 -4 2 8.23 26.62 13.79 o 5 -4 2 79.77 112.02 21.00 o 6 -4 2 95.31 106.07 23.48 o -7 -3 2 84.48 92.35 21.92 o -6 -3 2 189.30 207.48 22.15 o -5 -3 2 345.65 316.03 24.03 o -4 -3 2 23.13 28.47 13.79 o -3 -3 2 331.08 287.94 14.77 o -2 -3 2 548.52 586.15 28.30 o -1 -3 2 3075.92 3313.79 39.38 o 0 -3 2 2420.19 2768.42 49.80 o 1 -3 2 1091.63 1178.42 65.24 o 2 -3 2 24.17 25.21 8.39 o 3 -3 2 136.31 156.13 16.08 o 4 -3 2 284.15 302.68 23.88 o 5 -3 2 335.74 312.15 23.29 o 6 -3 2 582.08 585.58 34.83 o -7 -2 2 12.54 16.53 10.46 o -6 -2 2 44.92 34.42 12.35 o -5 -2 2 382.04 357.66 23.40 o -4 -2 2 714.09 729.55 30.13 o -3 -2 2 54.47 27.88 8.36 o -2 -2 2 155.68 167.56 9.90 o -1 -2 2 139.24 185.85 76.23 o 0 -2 2 1296.66 1367.70 20.29 o 1 -2 2 9.42 7.33 3.34 o 2 -2 2 1545.42 1839.16 36.53 o 3 -2 2 69.26 82.70 5.79 o 4 -2 2 1.38 5.43 7.02 o 5 -2 2 163.87 148.14 17.01 o 6 -2 2 192.16 204.71 20.96 o -7 -1 2 12.20 24.48 11.03 o -6 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