#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211950.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_2211950_Fobs loop_ _publ_author_name 'Chu, Zhao-Lian' 'Huang, Wei' _publ_section_title ; Diaqua-1\kO,2\kO-[\m-11,23-dichloro-3,7,15,19-tetraazatricyclo[19.3.1.1^19,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1\k^4^N^3^,N^7^,O^25^,O^26^:2\k^4^N^15^,N^19^,O^25^,O^26^]dizinc(II) dinitrate ; _journal_coeditor_code SJ2193 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m198 _journal_page_last m200 _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 105.431 _cell_angle_gamma 90.000 _cell_length_a 8.3786 _cell_length_b 17.3298 _cell_length_c 9.5057 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file sj2193Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.99 _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 1038.49 1134.61 31.50 o 4 0 0 1153.56 1437.62 50.40 o 6 0 0 5293.16 4897.85 117.00 o 8 0 0 1150.41 1337.41 72.00 o 1 1 0 9190.09 10040.81 90.60 o 2 1 0 168.84 184.48 5.91 o 3 1 0 1591.12 1488.99 52.03 o 4 1 0 1031.37 1045.50 22.91 o 5 1 0 4308.45 4595.17 172.74 o 6 1 0 607.51 544.19 33.00 o 7 1 0 3306.53 3470.85 75.63 o 8 1 0 69.37 70.43 15.38 o 9 1 0 373.78 377.33 29.91 o 1 2 0 558.61 655.95 17.57 o 2 2 0 2935.79 2833.38 192.37 o 3 2 0 2471.93 2702.11 73.57 o 4 2 0 67.76 132.41 9.21 o 5 2 0 174.15 186.00 12.00 o 6 2 0 1423.25 1435.89 82.80 o 7 2 0 2.81 0.00 9.30 o 8 2 0 355.36 340.80 37.80 o 9 2 0 50.50 51.27 13.65 o 1 3 0 5068.45 5456.73 147.02 o 2 3 0 1757.79 1931.68 84.56 o 3 3 0 105.06 103.97 5.95 o 4 3 0 87.26 113.56 8.78 o 5 3 0 450.82 473.95 17.75 o 6 3 0 88.92 86.56 12.72 o 7 3 0 1353.98 1273.51 65.70 o 8 3 0 248.06 244.48 33.30 o 9 3 0 3.51 9.44 13.65 o 0 4 0 617.76 718.22 62.25 o 1 4 0 9936.79 10612.98 307.83 o 2 4 0 1574.52 1579.88 70.43 o 3 4 0 0.78 3.79 3.27 o 4 4 0 6434.71 6827.61 208.67 o 5 4 0 557.69 582.84 26.32 o 6 4 0 128.98 137.52 15.06 o 7 4 0 0.30 0.00 7.69 o 8 4 0 1.57 11.99 9.43 o 9 4 0 181.02 194.89 22.53 o 1 5 0 2466.08 2621.99 90.64 o 2 5 0 220.52 229.36 7.24 o 3 5 0 6812.65 7420.84 259.32 o 4 5 0 263.23 360.86 14.90 o 5 5 0 3700.09 3737.42 168.08 o 6 5 0 57.97 55.51 10.60 o 7 5 0 739.40 691.58 34.55 o 8 5 0 3.72 12.12 9.44 o 9 5 0 300.70 317.55 27.58 o 0 6 0 805.02 908.89 221.85 o 1 6 0 170.64 204.97 7.34 o 2 6 0 8426.02 8589.21 461.68 o 3 6 0 5.87 8.12 3.75 o 4 6 0 4939.20 5195.85 185.88 o 5 6 0 1004.24 1000.53 61.31 o 6 6 0 1566.25 1434.58 45.36 o 7 6 0 120.45 116.29 16.06 o 8 6 0 608.51 637.02 35.66 o 9 6 0 96.23 94.55 16.32 o 1 7 0 1033.02 919.69 54.62 o 2 7 0 2121.23 1995.15 140.82 o 3 7 0 7160.53 8036.60 268.21 o 4 7 0 12.80 5.45 4.28 o 5 7 0 2452.22 2444.92 126.83 o 6 7 0 87.71 93.09 13.44 o 7 7 0 1105.47 1067.18 63.15 o 8 7 0 5.01 7.47 8.50 o 9 7 0 251.72 240.41 24.50 o 0 8 0 323.38 238.31 29.40 o 1 8 0 295.25 309.33 16.75 o 2 8 0 3858.49 3952.69 306.29 o 3 8 0 1125.77 1383.53 30.83 o 4 8 0 926.50 943.96 55.68 o 5 8 0 502.30 528.31 29.35 o 6 8 0 36.61 46.29 18.45 o 7 8 0 421.99 400.73 27.15 o 8 8 0 305.05 331.16 26.72 o 9 8 0 170.37 187.48 22.32 o 1 9 0 13.99 19.66 4.54 o 2 9 0 5.86 14.81 4.17 o 3 9 0 0.90 0.03 5.19 o 4 9 0 49.88 48.58 10.46 o 5 9 0 18.81 6.04 5.91 o 6 9 0 78.54 85.51 13.71 o 7 9 0 0.26 2.29 8.17 o 8 9 0 4.80 20.74 20.55 o 9 9 0 0.09 0.00 10.29 o 0 10 0 1893.04 1687.01 222.75 o 1 10 0 76.58 80.97 6.04 o 2 10 0 269.09 228.66 11.04 o 3 10 0 105.45 78.16 14.70 o 4 10 0 1219.43 1159.05 46.92 o 5 10 0 186.13 180.37 18.01 o 6 10 0 485.12 454.60 27.42 o 7 10 0 177.78 170.64 18.99 o 8 10 0 77.30 92.88 16.08 o 1 11 0 2022.50 1957.90 127.52 o 2 11 0 284.66 306.14 33.60 o 3 11 0 3551.72 3913.06 170.55 o 4 11 0 93.16 116.62 13.57 o 5 11 0 811.79 844.00 40.21 o 6 11 0 58.71 57.62 12.89 o 7 11 0 778.80 763.24 72.75 o 8 11 0 50.79 46.53 17.70 o 0 12 0 1303.53 1242.22 173.85 o 1 12 0 16.09 28.60 5.32 o 2 12 0 4904.12 5494.81 302.10 o 3 12 0 8.83 22.33 8.17 o 4 12 0 2917.09 3400.20 325.95 o 5 12 0 198.46 229.10 27.45 o 6 12 0 375.68 403.55 33.45 o 7 12 0 15.83 25.00 10.03 o 8 12 0 66.01 91.21 16.23 o 1 13 0 1608.12 1591.26 100.97 o 2 13 0 53.95 44.74 8.07 o 3 13 0 2045.26 2130.96 183.15 o 4 13 0 2.79 13.20 8.50 o 5 13 0 676.92 823.78 62.10 o 6 13 0 166.72 164.91 18.55 o 7 13 0 441.99 490.71 51.15 o 0 14 0 104.97 120.50 12.75 o 1 14 0 242.10 223.30 21.97 o 2 14 0 478.51 435.05 31.67 o 3 14 0 0.28 2.14 7.09 o 4 14 0 798.56 786.92 77.25 o 5 14 0 36.22 30.06 11.10 o 6 14 0 21.61 43.75 12.03 o 7 14 0 5.02 14.93 10.66 o 1 15 0 99.24 86.81 9.93 o 2 15 0 73.16 70.04 9.79 o 3 15 0 40.62 53.79 9.92 o 4 15 0 168.29 199.06 18.98 o 5 15 0 139.24 159.91 18.34 o 6 15 0 144.53 156.63 41.70 o 7 15 0 42.79 52.17 13.88 o 0 16 0 332.49 438.00 35.70 o 1 16 0 579.21 566.54 49.04 o 2 16 0 802.41 746.68 54.17 o 3 16 0 2.06 7.85 7.09 o 4 16 0 215.17 228.55 20.16 o 5 16 0 153.39 188.75 20.55 o 6 16 0 144.05 197.06 40.05 o 1 17 0 534.08 664.37 32.13 o 2 17 0 31.97 31.69 8.20 o 3 17 0 1027.16 965.37 57.83 o 4 17 0 9.39 9.03 7.75 o 5 17 0 370.64 393.62 23.44 o 6 17 0 0.00 5.06 13.87 o 0 18 0 2574.42 2853.93 95.70 o 1 18 0 238.31 192.74 24.90 o 2 18 0 568.26 603.89 36.15 o 3 18 0 29.60 43.66 9.79 o 4 18 0 299.67 288.64 28.15 o 5 18 0 0.01 11.70 10.61 o 1 19 0 175.41 180.80 19.20 o 2 19 0 9.84 17.84 10.18 o 3 19 0 400.55 482.59 54.45 o 4 19 0 66.21 72.29 13.01 o 0 20 0 292.62 285.30 34.80 o 1 20 0 59.86 80.81 15.38 o 2 20 0 131.76 179.33 21.41 o 3 20 0 44.07 44.35 15.27 o 1 21 0 118.32 109.17 18.13 o -9 0 1 76.06 119.40 26.10 o -7 0 1 780.66 746.11 48.00 o -5 0 1 3338.06 3299.14 82.80 o -3 0 1 3741.73 3983.14 68.70 o -1 0 1 11730.20 11126.52 92.10 o 1 0 1 2331.53 2537.00 99.75 o 3 0 1 20760.87 22243.14 201.60 o 5 0 1 4967.77 5364.06 116.10 o 7 0 1 804.71 867.01 55.50 o 9 0 1 575.17 553.51 51.60 o -10 1 1 122.68 169.20 32.40 o -9 1 1 0.35 3.82 9.73 o -8 1 1 327.80 334.62 28.05 o -7 1 1 78.02 61.08 12.07 o -6 1 1 2471.23 2564.51 111.07 o -5 1 1 40.33 71.21 16.36 o -4 1 1 4777.08 5255.63 91.50 o -3 1 1 15.23 11.50 4.82 o -2 1 1 4799.50 4790.16 182.29 o -1 1 1 572.66 469.61 31.07 o 0 1 1 12420.93 12462.69 983.59 o 1 1 1 3113.68 3535.91 205.10 o 2 1 1 10383.56 11254.58 491.62 o 3 1 1 1592.70 1667.25 39.04 o 4 1 1 2690.57 2497.69 30.22 o 5 1 1 817.88 779.13 35.25 o 6 1 1 557.94 575.73 29.59 o 7 1 1 21.67 16.92 9.94 o 8 1 1 26.71 51.30 12.93 o 9 1 1 27.06 23.10 16.80 o -10 2 1 123.98 95.82 17.26 o -9 2 1 66.56 62.47 14.29 o -8 2 1 26.47 18.55 10.03 o -7 2 1 686.56 684.83 32.77 o -6 2 1 206.67 193.20 13.47 o -5 2 1 3304.67 3430.59 83.00 o -4 2 1 71.40 65.93 7.02 o -3 2 1 545.50 592.00 15.14 o -2 2 1 459.95 443.50 24.30 o -1 2 1 63.20 82.94 12.51 o 0 2 1 2857.88 3164.98 136.05 o 1 2 1 3341.86 3544.96 223.74 o 2 2 1 882.57 840.29 28.98 o 3 2 1 4588.91 4748.00 165.24 o 4 2 1 2088.64 2170.35 32.70 o 5 2 1 333.90 354.42 21.85 o 6 2 1 1833.01 1805.00 51.62 o 7 2 1 26.57 13.91 10.06 o 8 2 1 31.05 24.09 11.39 o 9 2 1 402.32 422.33 32.14 o -10 3 1 30.09 56.37 15.58 o -9 3 1 133.08 168.00 34.05 o -8 3 1 8.54 7.34 9.14 o -7 3 1 36.46 43.68 11.24 o -6 3 1 550.50 556.73 25.83 o -5 3 1 21.96 21.55 7.84 o -4 3 1 427.43 377.87 14.45 o -3 3 1 2917.01 2773.39 65.30 o -2 3 1 3898.26 3765.24 145.12 o -1 3 1 9589.40 10738.36 617.61 o 0 3 1 276.69 399.68 21.02 o 1 3 1 1268.35 1253.30 83.41 o 2 3 1 33.40 32.95 3.72 o 3 3 1 1136.37 940.10 32.60 o 4 3 1 542.47 653.65 36.11 o 5 3 1 2647.31 2816.95 52.34 o 6 3 1 407.01 411.90 25.13 o 7 3 1 254.69 235.08 21.61 o 8 3 1 0.47 3.96 9.00 o 9 3 1 9.60 27.16 11.87 o -9 4 1 504.45 507.94 33.41 o -8 4 1 94.43 103.94 16.36 o -7 4 1 258.10 261.27 20.99 o -6 4 1 74.35 91.86 10.37 o -5 4 1 600.43 650.22 21.04 o -4 4 1 5640.46 5749.20 165.97 o -3 4 1 2210.45 2287.92 67.72 o -2 4 1 1029.36 1131.48 27.05 o -1 4 1 5163.32 5213.95 411.44 o 0 4 1 402.65 400.17 30.83 o 1 4 1 447.41 482.94 15.54 o 2 4 1 1050.36 1103.71 34.08 o 3 4 1 1742.57 1737.74 75.78 o 4 4 1 2285.38 2353.43 74.44 o 5 4 1 1596.56 1648.33 50.75 o 6 4 1 60.73 49.43 10.61 o 7 4 1 24.91 35.75 10.92 o 8 4 1 5.84 12.24 9.80 o 9 4 1 28.85 35.02 12.83 o -9 5 1 13.93 21.19 11.74 o -8 5 1 1283.68 1356.71 50.00 o -7 5 1 134.07 111.47 14.90 o -6 5 1 385.73 371.91 18.19 o -5 5 1 457.10 401.86 17.14 o -4 5 1 1386.67 1385.34 47.32 o -3 5 1 4467.83 4855.32 92.08 o -2 5 1 11833.39 12611.99 299.99 o -1 5 1 78.10 85.58 4.81 o 0 5 1 16336.66 17132.07 1001.82 o 1 5 1 367.73 389.33 12.53 o 2 5 1 3303.75 3320.64 171.45 o 3 5 1 1279.67 1589.86 54.13 o 4 5 1 1760.87 1749.37 70.13 o 5 5 1 527.73 469.53 34.58 o 6 5 1 582.91 555.58 41.55 o 7 5 1 34.20 22.85 9.82 o 8 5 1 671.07 668.81 51.45 o 9 5 1 3.52 2.90 11.24 o -9 6 1 591.53 581.76 35.92 o -8 6 1 6.09 7.17 8.59 o -7 6 1 1612.25 1690.78 51.89 o -6 6 1 1428.75 1281.35 76.31 o -5 6 1 3709.76 3690.82 92.46 o -4 6 1 475.30 496.50 17.39 o -3 6 1 7764.10 8072.47 168.36 o -2 6 1 7627.42 8629.03 172.97 o -1 6 1 3468.30 3405.20 252.54 o 0 6 1 1047.30 1245.88 86.21 o 1 6 1 662.09 615.77 25.84 o 2 6 1 778.05 561.98 35.41 o 3 6 1 4069.56 4534.28 133.62 o 4 6 1 645.40 720.82 38.88 o 5 6 1 3495.89 3457.75 116.02 o 6 6 1 12.92 13.94 8.24 o 7 6 1 509.47 458.28 29.69 o 8 6 1 436.19 388.00 29.40 o 9 6 1 369.88 386.27 31.26 o -9 7 1 0.25 3.90 9.97 o -8 7 1 136.31 132.77 17.24 o -7 7 1 173.70 189.20 18.66 o -6 7 1 478.63 518.63 21.60 o -5 7 1 259.97 245.65 15.05 o -4 7 1 5022.94 5076.50 101.44 o -3 7 1 105.99 145.05 9.39 o -2 7 1 4270.20 5021.95 234.88 o -1 7 1 666.24 725.16 48.72 o 0 7 1 87.39 74.21 5.95 o 1 7 1 2310.20 2557.98 134.67 o 2 7 1 8585.67 8283.71 637.88 o 3 7 1 545.91 565.70 22.46 o 4 7 1 1636.21 1679.64 62.44 o 5 7 1 542.96 581.03 28.10 o 6 7 1 246.09 201.25 18.98 o 7 7 1 302.19 309.17 24.71 o 8 7 1 635.88 611.64 36.57 o 9 7 1 131.04 142.78 32.70 o -9 8 1 56.27 60.15 14.42 o -8 8 1 54.13 59.07 12.82 o -7 8 1 111.73 110.41 15.48 o -6 8 1 1949.93 2049.93 68.45 o -5 8 1 1772.05 1868.60 71.46 o -4 8 1 216.33 226.38 12.97 o -3 8 1 287.36 259.14 12.65 o -2 8 1 57.47 61.19 4.38 o -1 8 1 31.20 33.71 3.69 o 0 8 1 5367.43 5443.73 358.96 o 1 8 1 2541.73 2485.69 119.68 o 2 8 1 273.68 245.02 15.93 o 3 8 1 493.56 475.95 16.13 o 4 8 1 12.26 13.19 6.15 o 5 8 1 57.16 53.51 10.37 o 6 8 1 991.99 918.52 58.35 o 7 8 1 730.30 766.28 38.18 o 8 8 1 283.75 296.46 26.09 o -9 9 1 0.50 1.34 10.07 o -8 9 1 175.26 166.07 20.55 o -7 9 1 277.14 307.05 23.66 o -6 9 1 95.06 104.34 11.49 o -5 9 1 53.13 43.16 8.22 o -4 9 1 130.04 144.77 15.67 o -3 9 1 382.56 454.49 30.26 o -2 9 1 76.81 75.86 6.54 o -1 9 1 2231.03 2214.38 196.72 o 0 9 1 197.22 190.67 11.27 o 1 9 1 11692.91 12414.51 602.66 o 2 9 1 1049.44 1126.19 63.22 o 3 9 1 241.15 260.93 13.10 o 4 9 1 38.72 48.21 14.55 o 5 9 1 351.02 318.31 21.92 o 6 9 1 427.73 377.56 25.74 o 7 9 1 355.71 369.85 27.61 o 8 9 1 0.08 6.77 9.85 o -8 10 1 128.32 129.82 17.40 o -7 10 1 1033.38 1056.63 88.80 o -6 10 1 730.66 695.37 34.80 o -5 10 1 73.79 100.56 14.20 o -4 10 1 30.56 27.83 6.92 o -3 10 1 26.37 18.76 6.36 o -2 10 1 10.02 17.77 4.96 o -1 10 1 4487.97 4607.62 362.65 o 0 10 1 972.79 882.09 75.50 o 1 10 1 447.95 410.19 22.89 o 2 10 1 258.56 237.02 18.80 o 3 10 1 29.06 39.35 10.03 o 4 10 1 183.08 186.91 16.12 o 5 10 1 420.78 354.22 23.52 o 6 10 1 679.49 716.27 35.40 o 7 10 1 599.21 573.67 45.30 o 8 10 1 236.83 233.71 24.11 o -8 11 1 452.49 453.48 30.85 o -7 11 1 8.58 13.19 8.80 o -6 11 1 473.35 469.32 71.25 o -5 11 1 22.92 34.48 7.49 o -4 11 1 1308.01 1372.76 64.43 o -3 11 1 145.36 169.61 11.73 o -2 11 1 3754.94 3878.08 226.36 o -1 11 1 74.93 77.49 6.58 o 0 11 1 2319.13 2359.31 166.44 o 1 11 1 781.04 886.74 54.04 o 2 11 1 1203.21 1242.15 69.05 o 3 11 1 633.62 587.47 38.10 o 4 11 1 334.37 325.54 37.50 o 5 11 1 269.37 283.24 21.70 o 6 11 1 1722.57 1804.19 66.15 o 7 11 1 30.99 35.94 12.30 o 8 11 1 252.39 269.41 33.60 o -8 12 1 9.99 23.92 11.01 o -7 12 1 1159.61 1262.75 160.50 o -6 12 1 400.85 433.04 46.65 o -5 12 1 483.16 535.97 26.41 o -4 12 1 55.56 48.99 8.07 o -3 12 1 1485.93 1388.44 129.05 o -2 12 1 950.44 1029.07 115.70 o -1 12 1 4979.90 4947.89 423.58 o 0 12 1 129.07 114.87 10.39 o 1 12 1 1333.54 1356.19 48.54 o 2 12 1 1.36 4.98 6.34 o 3 12 1 872.09 944.73 37.80 o 4 12 1 113.33 106.58 14.21 o 5 12 1 2380.39 2557.28 92.10 o 6 12 1 2.24 10.59 9.43 o 7 12 1 581.54 639.30 37.01 o -8 13 1 181.18 218.10 33.30 o -7 13 1 14.22 15.48 10.25 o -6 13 1 83.52 79.65 14.11 o -5 13 1 7.00 5.07 8.15 o -4 13 1 461.65 536.97 50.20 o -3 13 1 129.89 125.24 18.60 o -2 13 1 1589.38 1521.78 79.87 o -1 13 1 83.94 91.99 9.43 o 0 13 1 6495.36 6182.73 313.24 o 1 13 1 13.40 9.09 5.43 o 2 13 1 951.79 971.41 48.60 o 3 13 1 189.07 221.57 26.70 o 4 13 1 120.92 132.61 33.60 o 5 13 1 383.33 400.64 28.95 o 6 13 1 643.43 682.99 49.65 o 7 13 1 66.12 77.35 16.66 o -7 14 1 322.86 358.76 50.55 o -6 14 1 0.76 6.48 9.94 o -5 14 1 51.66 56.51 12.45 o -4 14 1 361.06 344.73 35.57 o -3 14 1 1.82 1.79 6.18 o -2 14 1 222.10 208.51 14.92 o -1 14 1 790.82 738.49 55.40 o 0 14 1 138.92 149.11 11.26 o 1 14 1 834.28 765.74 64.32 o 2 14 1 402.86 386.15 32.70 o 3 14 1 1.43 0.54 7.72 o 4 14 1 517.03 500.31 33.15 o 5 14 1 293.12 292.29 23.76 o 6 14 1 60.28 83.56 15.91 o 7 14 1 179.13 201.07 24.45 o -7 15 1 95.88 105.30 24.60 o -6 15 1 23.66 32.75 9.12 o -5 15 1 78.23 70.81 11.10 o -4 15 1 181.93 203.58 26.56 o -3 15 1 17.86 16.52 7.28 o -2 15 1 20.40 30.79 7.31 o -1 15 1 352.80 339.46 27.47 o 0 15 1 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