#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202918.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_2202918_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Diaquabis(4,4'-bipyridine)zinc bis(2,4,6-trinitrophenolate) dihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m452 _journal_page_last m453 _journal_volume 59 _journal_year 2003 _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 95.080 _cell_angle_gamma 90.000 _cell_length_a 14.3910 _cell_length_b 11.4180 _cell_length_c 22.9080 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file tk6114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c trans. 0.812 - 0.844 SIZE 0.18 0.15 0.12' _shelx_refln_list_code 4 _shelx_f_calc_maximum 518.75 _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 25194.90 24347.86 170.46 o 4 0 0 182832.80 169531.98 612.05 o 6 0 0 6296.78 6816.04 175.76 o 8 0 0 9146.11 9123.82 231.84 o 10 0 0 1507.44 2186.79 170.46 o 12 0 0 4259.55 4483.97 232.72 o 14 0 0 4641.91 4323.23 271.58 o 16 0 0 1898.49 1602.55 226.54 o 1 1 0 9531.08 9292.51 100.24 o 3 1 0 62287.45 61858.83 336.94 o 5 1 0 39459.73 39648.73 349.30 o 7 1 0 31625.87 32467.49 380.21 o 9 1 0 3945.76 4094.04 196.07 o 11 1 0 2685.73 2518.42 206.23 o 13 1 0 1932.67 1967.31 213.29 o 15 1 0 83.35 136.45 171.34 o 17 1 0 304.96 452.64 144.40 o 0 2 0 87770.25 87742.13 350.63 o 2 2 0 70171.97 71076.27 354.60 o 4 2 0 20960.40 20581.49 247.29 o 6 2 0 27281.41 26582.34 328.11 o 8 2 0 17562.26 18214.97 317.95 o 10 2 0 400.57 228.75 116.58 o 12 2 0 956.60 1499.66 189.44 o 14 2 0 897.24 910.13 196.07 o 16 2 0 405.87 591.74 199.16 o 1 3 0 20874.94 20799.19 226.10 o 3 3 0 4521.26 4914.97 142.64 o 5 3 0 6582.13 6261.84 173.55 o 7 3 0 7916.35 6979.43 211.97 o 9 3 0 4368.33 4041.05 198.28 o 11 3 0 1491.63 1217.92 181.05 o 13 3 0 4029.84 4047.23 249.50 o 15 3 0 629.98 506.07 148.38 o 17 3 0 206.43 223.01 213.29 o 0 4 0 9520.39 9401.59 187.68 o 2 4 0 2958.18 2734.81 127.18 o 4 4 0 6303.38 6718.89 181.94 o 6 4 0 6143.94 6486.61 200.04 o 8 4 0 9949.96 9043.01 261.43 o 10 4 0 3519.00 3387.49 207.99 o 12 4 0 3118.35 3136.66 226.54 o 14 4 0 2514.80 2337.81 226.98 o 16 4 0 959.91 749.83 234.49 o 1 5 0 29974.69 32184.87 353.28 o 3 5 0 4414.57 4510.02 168.69 o 5 5 0 12553.19 13189.60 268.05 o 7 5 0 13484.28 13838.31 311.77 o 9 5 0 5661.97 5859.98 260.98 o 11 5 0 5028.89 4892.45 257.01 o 13 5 0 4881.31 4389.03 272.91 o 15 5 0 2218.65 2047.68 253.48 o 0 6 0 1602.23 1701.91 123.21 o 2 6 0 1604.34 1396.33 140.43 o 4 6 0 633.18 409.36 129.83 o 6 6 0 18200.23 18154.03 349.74 o 8 6 0 7249.90 7263.82 271.14 o 10 6 0 4180.07 4116.12 237.14 o 12 6 0 2294.23 1868.84 213.73 o 14 6 0 1109.31 974.16 235.37 o 1 7 0 4581.21 4422.59 185.91 o 3 7 0 3762.84 3549.11 193.86 o 5 7 0 6692.73 6176.17 238.90 o 7 7 0 12354.70 13161.78 339.15 o 9 7 0 2911.75 2290.12 218.15 o 11 7 0 2326.40 2631.91 222.56 o 13 7 0 1554.39 1355.70 238.90 o 15 7 0 636.42 600.13 141.31 o 0 8 0 7732.66 7930.63 259.66 o 2 8 0 9090.24 8869.47 276.00 o 4 8 0 78.12 68.89 147.49 o 6 8 0 1205.18 1154.77 182.38 o 8 8 0 243.55 106.87 168.25 o 10 8 0 1138.68 1257.22 206.23 o 12 8 0 1953.00 2063.14 244.64 o 14 8 0 1231.89 940.60 258.33 o 1 9 0 9671.42 10295.38 316.18 o 3 9 0 1208.95 1543.38 197.84 o 5 9 0 12291.09 11884.24 336.50 o 7 9 0 5165.08 4595.69 261.87 o 9 9 0 3102.02 3237.34 244.64 o 11 9 0 686.77 321.48 224.33 o 13 9 0 310.72 148.82 217.27 o 0 10 0 610.53 823.58 181.05 o 2 10 0 9895.12 9760.17 332.08 o 4 10 0 3408.53 3660.39 232.72 o 6 10 0 6736.23 6770.11 289.25 o 8 10 0 3259.71 3305.79 252.59 o 10 10 0 617.79 319.27 190.77 o 12 10 0 253.84 209.32 226.10 o 1 11 0 9897.25 9916.93 344.00 o 3 11 0 3901.20 4278.63 276.00 o 5 11 0 2377.99 2703.01 240.23 o 7 11 0 1692.35 1700.59 239.35 o 9 11 0 1068.55 1121.21 219.92 o 11 11 0 442.04 95.38 222.56 o 0 12 0 4102.75 3723.10 271.58 o 2 12 0 2242.90 1885.18 232.28 o 4 12 0 1902.41 1803.92 239.35 o 6 12 0 1220.21 1048.79 220.36 o 8 12 0 657.52 1005.96 230.95 o 1 13 0 1301.29 2079.48 233.60 o 3 13 0 647.36 739.23 177.52 o 5 13 0 229.89 128.50 215.94 o 0 14 0 861.50 995.36 235.81 o -17 1 1 45.88 -207.99 207.99 o -15 1 1 118.84 116.14 173.11 o -13 1 1 96.00 -40.19 157.21 o -11 1 1 2.91 -32.68 148.38 o -9 1 1 45.99 1.77 72.42 o -7 1 1 463.30 448.66 109.07 o -5 1 1 8822.25 8675.60 183.26 o -3 1 1 2020.42 1981.00 94.50 o -1 1 1 2883.21 2812.97 69.77 o 1 1 1 1731.91 1572.08 64.47 o 3 1 1 921.45 714.50 88.32 o 5 1 1 14748.70 14990.87 227.42 o 7 1 1 158.45 -83.02 101.57 o 9 1 1 3937.38 4246.83 192.09 o 11 1 1 294.87 257.89 93.18 o 13 1 1 66.31 81.25 153.68 o 15 1 1 1.74 -29.15 172.22 o 17 1 1 73.34 81.70 200.48 o -16 2 1 43.02 -115.26 194.74 o -14 2 1 23.17 -176.20 176.20 o -12 2 1 8.72 -21.64 158.09 o -10 2 1 1116.63 1537.20 153.68 o -8 2 1 604.27 507.39 126.74 o -6 2 1 312.95 295.43 90.97 o -4 2 1 20544.25 19959.72 241.55 o -2 2 1 381.11 423.49 78.60 o 0 2 1 1101.15 882.74 52.77 o 2 2 1 3598.89 3134.89 108.19 o 4 2 1 28912.58 28837.13 290.13 o 6 2 1 4.64 114.37 95.38 o 8 2 1 6185.22 6120.97 209.32 o 10 2 1 303.11 507.39 136.01 o 12 2 1 854.00 661.07 171.34 o 14 2 1 39.17 -173.11 173.11 o 16 2 1 12.81 -188.12 188.12 o -17 3 1 0.13 34.89 200.93 o -15 3 1 1.13 60.06 177.52 o -13 3 1 10.46 157.65 173.11 o -11 3 1 31.50 95.38 146.61 o -9 3 1 60.50 185.03 83.02 o -7 3 1 3502.83 3771.68 177.08 o -5 3 1 42.33 115.70 85.23 o -3 3 1 5401.20 5306.66 149.26 o -1 3 1 145.10 158.53 65.80 o 1 3 1 2674.10 2591.73 114.82 o 3 3 1 4178.31 4697.26 144.40 o 5 3 1 5774.82 5691.74 165.60 o 7 3 1 5965.90 6503.83 200.48 o 9 3 1 970.99 739.67 144.40 o 11 3 1 41.30 159.86 159.42 o 13 3 1 3.18 -171.34 171.34 o 15 3 1 2.42 -193.42 193.42 o 17 3 1 0.60 271.14 199.60 o -16 4 1 59.28 -196.51 196.51 o -14 4 1 24.72 -157.65 170.01 o -12 4 1 52.20 -46.81 158.53 o -10 4 1 742.65 684.03 162.07 o -8 4 1 3177.20 3713.38 195.19 o -6 4 1 9238.24 9011.22 228.31 o -4 4 1 8090.50 7884.26 192.09 o -2 4 1 17537.95 18311.24 253.92 o 0 4 1 24322.71 25533.44 200.60 o 2 4 1 7662.58 7844.52 181.50 o 4 4 1 18021.62 20116.04 285.71 o 6 4 1 341.89 134.69 118.35 o 8 4 1 981.68 803.71 147.05 o 10 4 1 446.69 532.12 156.33 o 12 4 1 180.32 133.80 171.78 o 14 4 1 3.40 253.48 165.16 o 16 4 1 34.04 255.68 186.35 o -15 5 1 157.67 -211.97 216.82 o -13 5 1 10.92 63.15 169.57 o -11 5 1 993.36 1071.31 181.94 o -9 5 1 94.49 87.88 139.54 o -7 5 1 184.72 442.04 122.32 o -5 5 1 1487.19 1776.54 141.31 o -3 5 1 46.62 108.19 101.13 o -1 5 1 261.18 347.09 102.01 o 1 5 1 4026.25 4506.05 160.74 o 3 5 1 330.12 169.57 107.75 o 5 5 1 529.91 455.29 120.56 o 7 5 1 4533.22 4787.35 215.50 o 9 5 1 258.16 264.96 106.42 o 11 5 1 28.17 107.31 158.09 o 13 5 1 148.83 -192.09 192.09 o 15 5 1 8.39 236.25 197.84 o -16 6 1 66.07 111.72 165.16 o -14 6 1 22.42 -81.70 193.42 o -12 6 1 244.54 467.21 139.10 o -10 6 1 137.55 172.22 112.17 o -8 6 1 3032.66 6990.91 267.61 o -6 6 1 330.47 419.08 133.36 o -4 6 1 1079.08 893.35 136.89 o -2 6 1 104.40 335.61 110.84 o 0 6 1 615.97 640.28 80.53 o 2 6 1 329.54 443.36 113.05 o 4 6 1 1619.30 1740.77 156.33 o 6 6 1 109.43 -53.87 145.29 o 8 6 1 55.77 -154.12 154.12 o 10 6 1 13.92 83.02 163.83 o 12 6 1 1.51 87.88 160.74 o 14 6 1 14.44 248.18 180.61 o -15 7 1 12.53 243.32 202.25 o -13 7 1 105.51 99.80 185.91 o -11 7 1 286.40 155.00 182.38 o -9 7 1 630.13 822.69 185.47 o -7 7 1 613.12 590.86 164.72 o -5 7 1 706.79 791.34 160.74 o -3 7 1 948.01 1045.70 143.96 o -1 7 1 328.27 251.27 97.15 o 1 7 1 45.32 49.90 126.30 o 3 7 1 192.17 441.15 124.09 o 5 7 1 23.82 125.85 132.04 o 7 7 1 47.96 90.53 154.12 o 9 7 1 32.24 -179.29 179.29 o 11 7 1 118.97 26.05 174.87 o 13 7 1 4.19 0.00 183.70 o 15 7 1 63.81 -70.66 220.80 o -14 8 1 109.22 11.48 200.04 o -12 8 1 170.90 248.18 172.22 o -10 8 1 291.80 74.19 157.21 o -8 8 1 225.15 -53.43 171.78 o -6 8 1 843.60 766.61 175.31 o -4 8 1 385.82 119.23 151.47 o -2 8 1 133.56 81.70 117.91 o 0 8 1 359.53 332.55 104.44 o 2 8 1 347.90 408.48 128.50 o 4 8 1 334.05 -50.34 156.77 o 6 8 1 551.80 765.29 160.74 o 8 8 1 526.90 839.47 124.53 o 10 8 1 136.03 -87.44 177.96 o 12 8 1 2.26 50.34 191.65 o 14 8 1 6.98 265.40 195.19 o -13 9 1 13.80 9.27 191.65 o -11 9 1 51.38 60.06 109.96 o -9 9 1 560.18 283.50 190.33 o -7 9 1 1418.29 1357.47 196.07 o -5 9 1 312.29 669.46 166.48 o -3 9 1 3663.64 3752.24 226.54 o -1 9 1 159.12 72.86 146.61 o 1 9 1 589.70 827.55 159.42 o 3 9 1 1444.51 1328.76 181.50 o 5 9 1 548.94 857.14 177.08 o 7 9 1 482.53 450.87 106.87 o 9 9 1 28.00 -175.31 175.31 o 11 9 1 0.48 211.97 175.76 o 13 9 1 4.84 62.71 138.66 o -12 10 1 121.42 278.21 203.13 o -10 10 1 18.36 -10.60 183.70 o -8 10 1 426.71 302.94 134.25 o -6 10 1 1431.12 1265.62 208.88 o -4 10 1 94.89 -174.43 174.43 o -2 10 1 890.09 608.08 182.82 o 0 10 1 3.37 -65.04 110.28 o 2 10 1 259.26 251.27 141.31 o 4 10 1 165.72 63.59 164.72 o 6 10 1 10.33 -180.17 180.17 o 8 10 1 116.00 262.31 180.61 o 10 10 1 34.04 155.88 191.65 o 12 10 1 5.81 71.10 125.41 o -11 11 1 81.70 0.00 229.19 o -9 11 1 50.33 -10.60 193.42 o -7 11 1 100.90 -188.56 188.56 o -5 11 1 333.48 300.73 204.90 o -3 11 1 414.20 117.02 190.77 o -1 11 1 1429.43 1085.00 202.25 o 1 11 1 273.13 98.92 153.68 o 3 11 1 622.31 903.06 197.39 o 5 11 1 2.32 182.82 98.48 o 7 11 1 257.71 131.15 207.55 o 9 11 1 11.76 -54.32 189.44 o -8 12 1 1.61 242.44 201.37 o -6 12 1 45.53 129.39 213.29 o -4 12 1 324.20 351.95 142.64 o -2 12 1 111.11 276.44 138.22 o 0 12 1 376.32 313.24 119.23 o 2 12 1 521.10 343.12 179.73 o 4 12 1 71.79 151.91 191.21 o 6 12 1 514.50 336.94 227.86 o 8 12 1 121.62 -228.31 228.31 o -5 13 1 2.87 139.99 211.97 o -3 13 1 119.51 236.25 192.09 o -1 13 1 40.62 -22.08 200.04 o 1 13 1 435.77 143.96 214.17 o 3 13 1 54.29 -198.72 198.72 o 5 13 1 413.50 105.98 234.49 o 0 14 1 80.98 237.73 117.37 o -16 0 2 281.91 263.63 189.89 o -14 0 2 4557.30 5405.14 279.09 o -12 0 2 9703.52 9435.15 309.12 o -10 0 2 2363.19 2177.07 177.96 o -8 0 2 31020.39 31506.14 394.79 o -6 0 2 1821.84 1756.23 116.14 o -4 0 2 193393.92 188309.08 648.71 o -2 0 2 25997.51 26258.65 184.59 o 0 0 2 1446.64 1241.59 35.74 o 2 0 2 80388.20 77791.19 326.78 o 4 0 2 40234.27 38217.08 310.44 o 6 0 2 3488.01 2895.55 133.80 o 8 0 2 618.24 592.18 113.93 o 10 0 2 3593.40 3401.18 196.07 o 12 0 2 14119.55 13067.28 355.93 o 14 0 2 3776.41 3230.72 256.13 o 16 0 2 688.58 593.06 158.53 o -17 1 2 132.19 -172.66 200.48 o -15 1 2 1070.36 1208.65 196.51 o -13 1 2 292.11 337.82 102.01 o -11 1 2 401.67 665.04 147.05 o -9 1 2 951.36 1181.71 139.99 o -7 1 2 10023.91 10026.45 223.01 o -5 1 2 901.38 972.40 97.59 o -3 1 2 38372.61 41062.29 283.95 o -1 1 2 44659.11 45502.98 223.89 o 1 1 2 7929.34 7913.41 109.96 o 3 1 2 1833.02 1959.81 102.45 o 5 1 2 13166.15 12010.98 213.73 o 7 1 2 17715.57 17701.39 295.43 o 9 1 2 5052.49 4540.49 205.78 o 11 1 2 120.32 159.42 145.73 o 13 1 2 971.74 1175.53 189.89 o 15 1 2 200.47 39.74 189.00 o 17 1 2 168.47 317.95 215.06 o -16 2 2 44.96 199.16 169.13 o -14 2 2 197.53 227.86 167.81 o -12 2 2 1152.60 1111.94 169.57 o -10 2 2 1164.16 1136.67 169.13 o -8 2 2 10471.27 9944.31 243.32 o -6 2 2 39519.43 40911.26 397.00 o -4 2 2 15380.69 15434.24 218.59 o -2 2 2 58.36 -78.16 78.16 o 0 2 2 825.56 900.19 55.42 o 2 2 2 29745.06 31604.62 258.33 o 4 2 2 6787.72 7003.72 165.16 o 6 2 2 3024.97 3039.07 146.61 o 8 2 2 7992.60 8449.95 236.70 o 10 2 2 517.35 726.43 123.65 o 12 2 2 1569.54 1174.20 190.33 o 14 2 2 207.31 260.54 177.52 o 16 2 2 176.81 21.20 202.69 o -17 3 2 16.75 162.95 187.24 o -15 3 2 740.81 1183.48 203.58 o -13 3 2 1364.77 1444.02 181.94 o -11 3 2 2211.03 2362.54 195.19 o -9 3 2 53.56 -92.74 134.69 o -7 3 2 3617.12 2921.60 159.86 o -5 3 2 33.38 63.15 86.55 o -3 3 2 183.70 74.63 65.36 o -1 3 2 13521.84 14417.68 195.19 o 1 3 2 31178.87 29853.25 274.23 o 3 3 2 2121.24 2245.52 117.91 o 5 3 2 3418.12 3039.95 139.99 o 7 3 2 726.35 790.02 122.32 o 9 3 2 223.75 502.54 141.75 o 11 3 2 37.97 -35.33 160.30 o 13 3 2 845.82 895.12 190.77 o 15 3 2 57.11 -192.54 192.54 o 17 3 2 8.21 -130.71 195.63 o -16 4 2 252.41 174.87 198.28 o -14 4 2 951.67 776.33 205.34 o -12 4 2 1367.60 1621.98 178.40 o -10 4 2 207.54 229.63 148.82 o -8 4 2 3634.18 3395.44 188.56 o -6 4 2 15905.43 15741.15 286.15 o -4 4 2 951.79 911.46 108.63 o -2 4 2 13672.03 13493.86 223.45 o 0 4 2 28164.04 27563.70 302.94 o 2 4 2 7045.07 6843.42 171.78 o 4 4 2 1984.39 1822.91 126.74 o 6 4 2 17312.55 17467.35 304.26 o 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o 6 6 2 9632.93 8680.46 261.87 o 8 6 2 2692.28 2691.97 199.16 o 10 6 2 154.38 30.91 167.37 o 12 6 2 7.69 71.10 169.13 o 14 6 2 121.48 281.30 196.95 o -15 7 2 330.97 207.99 237.14 o -13 7 2 563.98 797.96 198.72 o -11 7 2 557.90 660.63 187.68 o -9 7 2 1291.46 1259.87 187.24 o -7 7 2 6811.35 7096.90 266.72 o -5 7 2 3835.12 4298.50 213.73 o -3 7 2 1969.94 1938.61 165.60 o -1 7 2 6801.41 7047.00 226.54 o 1 7 2 2421.73 2461.90 167.37 o 3 7 2 4248.11 4622.19 206.67 o 5 7 2 2486.40 2636.33 183.70 o 7 7 2 4802.61 5107.95 233.60 o 9 7 2 772.42 630.60 167.81 o 11 7 2 44.40 -70.21 173.99 o 13 7 2 26.65 -198.72 198.72 o 15 7 2 137.97 177.52 207.99 o -14 8 2 986.43 979.90 234.05 o -12 8 2 860.14 931.77 205.78 o -10 8 2 117.19 -74.19 150.58 o -8 8 2 203.26 190.33 156.33 o -6 8 2 14.32 -41.07 154.56 o -4 8 2 548.46 182.38 133.36 o -2 8 2 3366.33 3108.84 205.78 o 0 8 2 6938.44 6812.59 176.23 o 2 8 2 2881.95 3204.67 202.69 o 4 8 2 180.04 95.83 146.61 o 6 8 2 14.03 20.31 150.58 o 8 8 2 149.61 -108.19 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