#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222097.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_2222097_Fobs loop_ _publ_author_name 'Shin, Dong Hoon' 'Han, Sim-Hee' 'Kim, Pan-Gi' 'Kim, Cheal' 'Kim, Youngmee' _publ_section_title ; A neutral cubane with a Zn^II^~4~O~4~ core: tetrabenzoatotetrakis(\m~3~-hydroxydi-2-pyridylmethanolato)tetrazinc(II)--acetone--methanol (1/2/1) ; _journal_coeditor_code LH2815 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m658 _journal_page_last m659 _journal_volume 65 _journal_year 2009 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.3201 _cell_length_b 14.3201 _cell_length_c 37.7300 _exptl_crystal_F_000 3496.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file lh2815Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I I-42d R' _shelx_refln_list_code 4 _shelx_f_calc_maximum 709.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x, -y+1/2, -z+1/4' '-y+1/2, -x, z+3/4' '-x, y+1/2, -z+1/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1, -z+3/4' '-y+1, -x+1/2, z+5/4' '-x+1/2, y+1, -z+3/4' 'y+1, x+1/2, z+5/4' 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 0 2 0 38051.93 15326.84 414.83 o 2 2 0 60.16 -48.95 55.74 o 1 3 0 552.19 2812.49 68.54 o 0 4 0 39589.13 44071.34 1189.43 o 2 4 0 108819.88 113772.27 1849.36 o 4 4 0 260992.17 268841.88 5510.05 o 1 5 0 429.07 240.16 24.24 o 3 5 0 7852.24 8619.98 156.19 o 0 6 0 88.17 77.24 45.02 o 2 6 0 4934.76 4500.44 102.03 o 4 6 0 59960.28 53509.50 830.80 o 6 6 0 570.68 472.15 51.97 o 1 7 0 13521.35 16503.54 332.49 o 3 7 0 33157.77 33936.11 566.31 o 5 7 0 35.92 43.64 35.25 o 0 8 0 220247.63 226949.44 6022.26 o 2 8 0 23843.11 27042.85 528.97 o 4 8 0 2420.06 3305.45 87.21 o 6 8 0 14152.46 15392.31 276.59 o 8 8 0 7018.21 6860.50 212.68 o 1 9 0 1083.74 981.09 65.67 o 3 9 0 9544.89 10455.33 197.11 o 5 9 0 625.26 641.12 49.94 o 7 9 0 4519.03 5133.06 126.41 o 0 10 0 33526.85 34610.57 960.36 o 2 10 0 3302.21 4241.27 143.71 o 4 10 0 1217.23 1294.38 90.03 o 6 10 0 1785.41 1845.63 83.65 o 8 10 0 12967.11 11872.82 249.28 o 10 10 0 9932.60 9668.97 339.06 o 1 11 0 2844.21 3945.25 127.77 o 3 11 0 9273.52 8819.58 238.53 o 5 11 0 23545.40 24089.50 490.39 o 7 11 0 4240.16 4652.33 158.46 o 9 11 0 5566.21 5413.41 181.45 o 0 12 0 21.46 -65.88 97.86 o 2 12 0 1730.96 2101.34 137.56 o 4 12 0 31535.78 31371.44 688.91 o 6 12 0 10889.87 10378.91 272.66 o 8 12 0 231.31 240.15 91.85 o 10 12 0 35.83 -13.72 111.72 o 12 12 0 4102.31 4946.03 407.87 o 1 13 0 7617.26 6531.08 208.27 o 3 13 0 763.22 892.88 103.95 o 5 13 0 1929.50 2033.82 110.67 o 7 13 0 2039.04 2207.89 130.20 o 9 13 0 4796.17 4333.59 195.35 o 11 13 0 3298.71 3274.23 215.78 o 0 14 0 854.66 876.20 137.94 o 2 14 0 6356.01 7210.48 228.51 o 4 14 0 6776.35 6965.02 224.14 o 6 14 0 6729.53 7203.84 228.83 o 8 14 0 824.10 587.72 115.61 o 10 14 0 383.86 457.90 137.71 o 12 14 0 1424.36 1545.17 177.72 o 1 15 0 298.23 297.58 113.10 o 3 15 0 5632.75 5831.58 207.00 o 5 15 0 832.32 708.21 116.71 o 7 15 0 981.32 759.02 122.37 o 9 15 0 3587.60 3519.25 194.99 o 11 15 0 3176.87 3702.40 226.93 o 0 16 0 6507.29 6483.25 365.03 o 2 16 0 6522.18 5403.43 206.47 o 4 16 0 889.74 878.39 132.30 o 6 16 0 2642.55 2904.71 164.17 o 8 16 0 110.14 212.09 135.03 o 10 16 0 3670.75 3742.22 391.17 o 1 17 0 2421.07 2595.09 192.15 o 3 17 0 1441.81 1752.74 151.68 o 5 17 0 128.68 22.32 121.63 o 7 17 0 972.78 667.27 147.59 o 0 18 0 4964.94 5253.45 348.40 o 2 18 0 2247.55 2257.53 162.10 o 4 18 0 231.34 155.54 322.83 o 6 18 0 1465.51 1443.15 308.91 o 0 1 1 346193.06 179546.25 4884.64 o -1 2 1 50778.43 55253.96 981.04 o 1 2 1 54019.45 57567.93 980.37 o -2 3 1 30727.26 35453.47 611.05 o 0 3 1 34855.36 27546.52 523.45 o 2 3 1 29419.73 34258.46 570.38 o -3 4 1 163349.78 155449.78 2366.93 o -1 4 1 13060.16 16078.21 266.15 o 1 4 1 12474.80 15493.58 284.45 o 3 4 1 159290.16 153655.50 2241.91 o -4 5 1 85670.09 91624.14 1411.09 o -2 5 1 10938.18 9564.40 171.73 o 0 5 1 29.86 69.19 28.40 o 2 5 1 9680.28 8368.37 158.33 o 4 5 1 85795.81 91797.99 1336.80 o -5 6 1 26766.11 29379.90 485.65 o -3 6 1 18199.20 21385.78 371.40 o -1 6 1 1324.58 1014.65 38.95 o 1 6 1 1367.21 1268.29 44.76 o 3 6 1 19663.10 22555.90 371.55 o 5 6 1 29202.60 32074.60 461.03 o -6 7 1 2385.19 2343.90 67.48 o -4 7 1 14145.56 14342.58 245.94 o -2 7 1 22724.62 22174.19 405.98 o 0 7 1 32202.95 29928.56 580.90 o 2 7 1 23079.80 22639.45 407.35 o 4 7 1 15228.43 15440.33 261.70 o 6 7 1 2512.18 2472.10 74.38 o -7 8 1 17870.29 18467.93 341.03 o -5 8 1 1936.18 1848.80 61.51 o -3 8 1 20585.13 22138.90 392.62 o -1 8 1 62098.08 57422.15 1083.13 o 1 8 1 60807.52 55983.69 1082.65 o 3 8 1 22289.46 23940.20 393.35 o 5 8 1 1886.30 1821.00 60.74 o 7 8 1 19498.98 20261.31 342.44 o -8 9 1 1366.40 1661.69 76.02 o -6 9 1 8903.94 8203.67 158.04 o -4 9 1 1352.89 1422.98 62.94 o -2 9 1 4849.25 3878.71 119.12 o 0 9 1 16264.14 14177.50 297.95 o 2 9 1 5168.08 4250.21 119.48 o 4 9 1 1480.96 1658.56 70.65 o 6 9 1 8790.66 8101.80 169.20 o 8 9 1 1295.34 1608.47 82.72 o -9 10 1 9173.66 9369.87 210.19 o -7 10 1 1656.98 1678.09 86.21 o -5 10 1 7507.74 6842.83 152.88 o -3 10 1 2153.48 1864.09 99.82 o -1 10 1 11868.44 10918.13 236.27 o 1 10 1 10383.51 9816.72 234.05 o 3 10 1 2265.55 2141.73 103.11 o 5 10 1 7623.52 7081.47 164.56 o 7 10 1 2207.04 2237.75 123.81 o 9 10 1 8916.77 8977.08 245.97 o -10 11 1 1093.68 1109.56 110.44 o -8 11 1 11599.55 11875.17 270.51 o -6 11 1 2323.40 2617.52 115.33 o -4 11 1 13160.20 12543.73 303.76 o -2 11 1 1349.34 1225.91 97.37 o 0 11 1 5195.81 5243.29 153.00 o 2 11 1 1623.20 1595.60 100.57 o 4 11 1 12359.94 11891.65 302.66 o 6 11 1 1568.38 1772.47 98.30 o 8 11 1 11081.53 11510.37 269.05 o 10 11 1 1080.63 1079.83 108.11 o -11 12 1 2237.10 1999.81 169.06 o -9 12 1 299.11 480.63 114.94 o -7 12 1 4135.37 4400.11 165.73 o -5 12 1 20381.20 20504.66 421.70 o -3 12 1 7645.54 7045.63 208.01 o -1 12 1 582.97 808.93 82.02 o 1 12 1 196.36 292.31 89.63 o 3 12 1 6705.11 6513.80 206.19 o 5 12 1 19641.73 19693.02 421.04 o 7 12 1 4922.16 5306.17 173.11 o 9 12 1 275.52 300.62 111.15 o 11 12 1 1606.70 1465.40 159.14 o -12 13 1 2607.24 2850.54 237.45 o -10 13 1 2702.17 3026.57 177.06 o -8 13 1 705.65 794.59 111.03 o -6 13 1 10734.47 10497.53 285.40 o -4 13 1 1727.81 1665.39 116.23 o -2 13 1 5575.62 4593.59 167.85 o 0 13 1 1306.18 1227.99 96.19 o 2 13 1 5399.16 4514.87 167.71 o 4 13 1 1354.65 1237.43 112.13 o 6 13 1 11338.22 10940.55 287.29 o 8 13 1 837.05 871.59 112.05 o 10 13 1 2935.85 3297.37 201.22 o 12 13 1 2675.92 2757.90 203.63 o -11 14 1 3511.99 3884.71 234.02 o -9 14 1 2564.71 2232.10 163.88 o -7 14 1 4238.71 4147.61 171.46 o -5 14 1 6121.93 5546.57 178.14 o -3 14 1 5927.16 6059.80 215.22 o -1 14 1 11494.97 11864.29 310.39 o 1 14 1 11364.49 11486.65 308.90 o 3 14 1 7804.68 7773.51 226.78 o 5 14 1 6270.64 5805.83 181.09 o 7 14 1 4199.70 4117.68 172.33 o 9 14 1 2578.29 2452.67 234.01 o 11 14 1 3839.15 4198.49 234.15 o -10 15 1 2275.33 2339.47 176.98 o -8 15 1 966.82 933.94 130.36 o -6 15 1 986.16 852.65 124.78 o -4 15 1 4050.42 4101.59 173.87 o -2 15 1 2272.10 2446.88 148.04 o 0 15 1 500.51 516.00 116.18 o 2 15 1 2357.72 2520.47 149.18 o 4 15 1 3748.54 3623.02 170.78 o 6 15 1 981.36 943.30 122.66 o 8 15 1 778.21 870.35 128.49 o 10 15 1 1954.43 2113.03 197.10 o -9 16 1 1178.71 1317.32 159.31 o -7 16 1 1192.20 1206.22 139.69 o -5 16 1 394.24 456.21 121.60 o -3 16 1 3592.90 3679.34 175.96 o -1 16 1 5895.91 5996.50 214.57 o 1 16 1 5605.09 5736.61 213.69 o 3 16 1 3819.79 3794.21 235.35 o 5 16 1 452.66 337.31 119.62 o 7 16 1 1148.11 1196.01 170.85 o 9 16 1 1409.40 1825.37 182.42 o -8 17 1 965.30 1144.54 229.48 o -6 17 1 901.95 966.63 137.57 o -4 17 1 349.06 248.63 142.34 o -2 17 1 2692.64 2684.57 166.86 o 0 17 1 4961.23 5376.39 244.51 o 2 17 1 2953.58 3043.04 171.74 o 4 17 1 344.53 326.99 141.22 o 6 17 1 961.17 1174.31 139.50 o 8 17 1 947.08 943.17 218.81 o -5 18 1 2022.71 2107.98 381.89 o -3 18 1 1018.92 988.84 140.33 o -1 18 1 3365.88 3320.30 208.83 o 1 18 1 3718.00 3571.05 212.06 o 3 18 1 1070.88 879.20 139.83 o 5 18 1 2015.97 2292.89 381.58 o -1 1 2 195149.66 177689.55 4618.24 o 1 1 2 190942.44 171227.55 4606.00 o 0 2 2 2236.21 25.30 9.09 o -3 3 2 113323.20 121387.41 2452.71 o -1 3 2 41108.38 44439.21 733.51 o 1 3 2 42037.25 45561.38 846.72 o 3 3 2 109468.59 117448.12 2452.30 o -2 4 2 16939.62 18019.26 331.22 o 0 4 2 7674.09 3434.14 77.10 o 2 4 2 17518.07 18873.20 309.24 o -5 5 2 132007.30 139138.47 2887.09 o -3 5 2 55942.21 55271.43 901.51 o -1 5 2 25196.77 26566.85 433.22 o 1 5 2 23984.90 25394.04 462.73 o 3 5 2 54661.50 54703.60 901.62 o 5 5 2 133141.80 141478.58 2887.44 o -4 6 2 6699.02 6876.77 129.15 o -2 6 2 23485.46 20083.26 374.36 o 0 6 2 8471.82 8339.07 178.36 o 2 6 2 25231.22 21299.67 374.78 o 4 6 2 7156.97 7393.45 129.86 o -7 7 2 21232.33 21619.72 532.41 o -5 7 2 18883.69 18437.36 304.04 o -3 7 2 7600.44 8695.06 180.64 o -1 7 2 32573.11 33541.60 663.25 o 1 7 2 34561.32 35124.23 613.10 o 3 7 2 7958.23 9308.35 168.19 o 5 7 2 19805.13 18780.79 303.94 o 7 7 2 21528.76 21728.42 531.35 o -6 8 2 6094.33 6296.14 125.99 o -4 8 2 6549.22 6608.24 141.96 o -2 8 2 6358.43 5986.12 131.43 o 0 8 2 6302.79 8918.07 198.69 o 2 8 2 5836.83 5579.49 142.23 o 4 8 2 7299.06 7424.15 143.05 o 6 8 2 5648.86 5803.62 129.60 o -9 9 2 32152.35 31977.45 780.49 o -7 9 2 3396.95 3460.41 101.42 o -5 9 2 8807.52 8668.39 165.03 o -3 9 2 6753.64 6326.31 149.96 o -1 9 2 48935.22 46467.98 902.98 o 1 9 2 50170.52 47271.13 903.57 o 3 9 2 7924.59 7083.41 152.49 o 5 9 2 8976.68 8987.93 176.96 o 7 9 2 3780.22 3900.21 112.50 o 9 9 2 32471.08 32207.24 902.24 o -8 10 2 4806.60 4361.75 123.25 o -6 10 2 5426.80 5404.64 132.72 o -4 10 2 4782.26 5540.68 150.11 o -2 10 2 7954.56 8255.24 215.71 o 0 10 2 75.49 265.55 60.49 o 2 10 2 7389.92 7725.05 214.61 o 4 10 2 4340.45 4959.60 147.97 o 6 10 2 5101.23 5384.38 141.94 o 8 10 2 3561.94 3240.10 122.85 o -11 11 2 2993.15 3067.64 280.16 o -9 11 2 6395.97 6406.36 185.03 o -7 11 2 705.09 858.15 89.97 o -5 11 2 348.14 373.61 73.12 o -3 11 2 5503.36 5489.13 178.52 o -1 11 2 7448.60 7161.20 182.33 o 1 11 2 6886.14 6582.24 201.09 o 3 11 2 5679.47 5582.05 179.72 o 5 11 2 355.24 503.28 123.06 o 7 11 2 669.71 807.29 88.83 o 9 11 2 6717.62 6508.41 202.49 o 11 11 2 2810.86 2624.91 243.67 o -10 12 2 1029.18 920.82 129.53 o -8 12 2 6518.78 6287.39 198.09 o -6 12 2 9290.64 9612.16 258.50 o -4 12 2 2253.69 2197.13 120.06 o -2 12 2 2063.12 1807.51 114.71 o 0 12 2 2806.76 3230.64 121.85 o 2 12 2 2917.80 2528.52 122.25 o 4 12 2 2189.39 2426.89 123.09 o 6 12 2 8998.79 9530.71 257.28 o 8 12 2 5843.02 5944.19 213.42 o 10 12 2 1046.99 1135.53 145.47 o -13 13 2 478.66 523.21 253.87 o -11 13 2 1098.83 1237.51 164.19 o -9 13 2 379.18 804.41 277.83 o -7 13 2 15185.57 14659.63 361.70 o -5 13 2 15403.21 15259.89 335.54 o -3 13 2 9315.66 9411.99 269.58 o -1 13 2 3545.99 4071.11 138.83 o 1 13 2 3251.04 3443.02 150.97 o 3 13 2 10499.64 10707.43 274.96 o 5 13 2 15042.17 14767.75 369.19 o 7 13 2 14629.29 14266.14 360.43 o 9 13 2 291.04 95.42 116.39 o 11 13 2 1354.21 1258.84 163.37 o 13 13 2 808.46 682.46 252.33 o -12 14 2 3705.93 3719.19 263.04 o -10 14 2 4989.48 4816.95 218.41 o -8 14 2 585.85 661.65 118.92 o -6 14 2 3950.69 3847.73 182.70 o -4 14 2 132.21 81.09 102.95 o -2 14 2 9447.10 9118.56 257.79 o 0 14 2 2440.77 2696.25 141.91 o 2 14 2 8727.53 8414.45 254.59 o 4 14 2 57.71 69.63 101.24 o 6 14 2 4547.94 4566.29 215.28 o 8 14 2 545.09 745.38 117.32 o 10 14 2 4786.59 4951.51 247.35 o 12 14 2 3488.12 3247.60 218.03 o -11 15 2 277.23 460.64 158.64 o -9 15 2 554.66 514.11 141.58 o -7 15 2 1429.99 1580.82 137.36 o -5 15 2 2907.80 3237.73 158.84 o -3 15 2 1032.09 956.94 124.98 o -1 15 2 750.01 742.43 121.66 o 1 15 2 956.35 1101.41 123.49 o 3 15 2 1145.39 1252.54 127.68 o 5 15 2 2808.72 2984.74 155.48 o 7 15 2 1400.55 1665.81 136.17 o 9 15 2 352.91 481.16 138.46 o 11 15 2 282.63 298.52 195.59 o -10 16 2 4553.82 4815.48 644.58 o -8 16 2 62.56 78.70 125.53 o -6 16 2 1469.48 1507.80 143.26 o -4 16 2 1497.47 1588.13 144.00 o -2 16 2 5482.37 5586.47 217.17 o 0 16 2 16.39 -9.97 142.16 o 2 16 2 5753.42 5980.97 245.06 o 4 16 2 1525.92 1559.46 154.93 o 6 16 2 1806.05 1878.23 143.77 o 8 16 2 83.47 126.13 133.60 o 10 16 2 4200.69 4216.57 415.91 o -7 17 2 124.31 114.21 162.80 o -5 17 2 1245.11 1342.24 140.97 o -3 17 2 1989.93 1796.53 152.97 o -1 17 2 6241.24 6296.99 258.62 o 1 17 2 6176.89 5794.52 222.11 o 3 17 2 2543.00 2337.77 157.95 o 5 17 2 1311.40 1118.42 135.66 o 7 17 2 330.23 148.49 136.04 o -4 18 2 546.60 429.20 326.23 o -2 18 2 2560.31 2583.53 196.51 o 0 18 2 2.66 38.11 153.03 o 2 18 2 2382.39 2334.31 161.90 o 4 18 2 349.87 196.98 320.66 o 6 18 2 1903.06 2046.32 249.89 o 0 1 3 84258.94 112784.10 1950.72 o -1 2 3 28657.82 30266.51 531.35 o 1 2 3 26211.39 26424.75 448.46 o -2 3 3 27562.38 29739.97 490.80 o 0 3 3 1207.13 2220.11 52.09 o 2 3 3 24228.89 26118.01 457.36 o -3 4 3 13267.40 12472.50 200.29 o -1 4 3 36571.14 40877.05 672.25 o 1 4 3 37179.83 41216.73 776.07 o 3 4 3 11283.83 10652.38 198.99 o -4 5 3 51635.27 46274.63 739.39 o -2 5 3 97043.57 105878.80 1827.22 o 0 5 3 4556.48 4249.11 91.67 o 2 5 3 93960.71 103948.97 1823.55 o 4 5 3 54714.81 48902.86 700.96 o -5 6 3 61605.73 61382.30 930.15 o -3 6 3 14450.47 10184.16 209.26 o -1 6 3 38590.80 41514.59 716.79 o 1 6 3 43680.25 46300.76 829.72 o 3 6 3 15985.74 11733.61 196.52 o 5 6 3 57945.11 58604.23 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