#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015334.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_2015334_Fobs loop_ _publ_author_name 'Nishikiori, Shin-ichi' 'Sekiya, Ryo' 'Hosoya, Kazumasa' _publ_section_title ; Cu~3~(CN)~4~(NH~3~)~2~Hg(CN)~2~: a novel interpenetrating framework formed from Cu^I^, Cu^II^, Hg^II^ and cyanide bridges ; _journal_coeditor_code SQ3012 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i32 _journal_page_last i34 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.005 _cell_angle_gamma 90.000 _cell_length_a 8.9152 _cell_length_b 8.0947 _cell_length_c 10.5719 _exptl_crystal_F_000 530.00 _reflns_d_resolution_high 0.7111 _[local]_cod_data_source_file sq3012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu(NH3)2Cu2(CN)4.Hg(CN)2 at -120C ABS_again' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 16051.27 16365.75 21.98 o 4 0 0 19143.82 18206.12 27.09 o 6 0 0 23129.66 22954.96 716.29 o 8 0 0 3323.55 3687.47 29.79 o 10 0 0 3541.76 3135.79 28.04 o 1 1 0 1227.17 1147.44 8.87 o 3 1 0 22387.23 21507.36 1135.23 o 5 1 0 765.70 787.53 25.78 o 7 1 0 3795.19 3662.00 109.45 o 9 1 0 4158.18 4341.94 205.12 o 11 1 0 321.18 283.86 15.01 o 0 2 0 99219.53 99248.48 361.33 o 2 2 0 17459.19 14940.83 798.10 o 4 2 0 6061.76 5442.52 159.45 o 6 2 0 22379.94 23025.11 1025.28 o 8 2 0 1734.63 1693.68 37.27 o 10 2 0 3320.06 3223.42 205.00 o 1 3 0 1065.61 1216.85 53.40 o 3 3 0 14862.80 14348.03 219.14 o 5 3 0 1299.03 1092.19 70.59 o 7 3 0 2297.50 2227.44 129.48 o 9 3 0 4248.96 4153.70 37.11 o 0 4 0 87531.09 83481.54 271.79 o 2 4 0 12511.60 11922.50 590.58 o 4 4 0 9649.76 9507.75 465.08 o 6 4 0 16119.37 16645.41 409.80 o 8 4 0 2208.32 2228.85 117.69 o 10 4 0 2659.20 2502.50 31.84 o 1 5 0 974.55 1004.75 37.47 o 3 5 0 11954.69 11962.47 391.24 o 5 5 0 429.84 404.39 14.84 o 7 5 0 2628.26 2568.94 70.46 o 9 5 0 2227.72 2239.30 50.19 o 0 6 0 36179.65 35865.20 365.85 o 2 6 0 4520.49 4760.63 93.82 o 4 6 0 4804.90 4940.81 253.48 o 6 6 0 8267.79 7356.77 392.42 o 8 6 0 1293.85 1294.66 99.55 o 1 7 0 732.33 766.86 11.36 o 3 7 0 5564.82 4491.05 138.22 o 5 7 0 634.03 522.13 70.92 o 7 7 0 1115.30 1091.85 68.32 o 0 8 0 15020.08 15901.06 262.10 o 2 8 0 5015.10 4895.66 223.65 o 4 8 0 2360.34 2586.17 99.02 o 6 8 0 5790.46 5916.14 319.49 o 8 8 0 790.25 753.85 55.65 o 1 9 0 503.55 505.09 31.03 o 3 9 0 2895.43 3032.23 119.49 o 5 9 0 358.90 377.85 31.59 o 0 10 0 7587.41 6748.01 183.11 o 2 10 0 1082.75 1093.80 36.49 o 4 10 0 1556.30 1763.21 71.45 o 1 11 0 246.23 182.01 25.10 o -10 0 1 646.44 589.85 24.58 o -8 0 1 1483.09 1498.33 37.26 o -6 0 1 9416.41 9553.66 542.63 o -4 0 1 902.70 974.29 10.57 o -2 0 1 8337.74 8786.93 42.86 o 2 0 1 15559.12 16121.48 18.62 o 4 0 1 10974.66 11779.02 23.07 o 6 0 1 5403.47 5680.92 24.46 o 8 0 1 652.98 684.50 18.89 o 10 0 1 2075.86 1904.46 24.90 o -11 1 1 1654.13 1525.27 74.93 o -9 1 1 9808.64 10417.23 532.71 o -7 1 1 4941.79 4812.23 258.08 o -5 1 1 9375.95 8991.66 614.84 o -3 1 1 64783.29 68737.85 1003.79 o -1 1 1 14142.21 14650.01 506.68 o 1 1 1 46367.39 47972.35 1926.80 o 3 1 1 56983.79 57030.50 1312.48 o 5 1 1 4453.98 4745.95 66.59 o 7 1 1 11340.79 13005.31 39.65 o 9 1 1 4365.67 4100.72 75.84 o -10 2 1 923.34 1052.10 31.42 o -8 2 1 1377.64 1294.94 46.97 o -6 2 1 14277.33 13845.28 628.83 o -4 2 1 402.56 431.10 22.72 o -2 2 1 34513.23 34834.04 1576.15 o 0 2 1 21325.40 21649.91 277.80 o 2 2 1 297.90 316.47 7.41 o 4 2 1 7026.34 6819.12 238.08 o 6 2 1 9168.09 8782.07 420.49 o 8 2 1 457.36 446.22 24.87 o 10 2 1 2514.83 2187.59 23.29 o -11 3 1 1088.70 1129.20 54.70 o -9 3 1 9582.20 9376.16 81.93 o -7 3 1 2960.12 2786.50 156.87 o -5 3 1 10314.42 9907.17 321.19 o -3 3 1 41725.76 40116.66 943.37 o -1 3 1 13247.71 13157.32 157.88 o 1 3 1 34242.23 33352.64 592.87 o 3 3 1 39666.61 35957.65 2022.21 o 5 3 1 4521.07 4513.78 117.43 o 7 3 1 8231.26 8207.21 291.86 o 9 3 1 4332.33 4292.40 91.62 o -10 4 1 534.61 464.40 27.32 o -8 4 1 981.73 873.01 91.14 o -6 4 1 7052.48 7452.33 283.49 o -4 4 1 317.53 356.94 30.60 o -2 4 1 7358.67 8010.88 287.06 o 0 4 1 12358.96 11872.80 349.94 o 2 4 1 2165.78 2231.21 95.20 o 4 4 1 5215.85 4935.37 171.92 o 6 4 1 4552.15 4028.88 253.67 o 8 4 1 426.31 443.19 33.19 o 10 4 1 1597.89 1580.93 29.25 o -9 5 1 5160.53 5163.53 170.46 o -7 5 1 3469.54 2867.08 173.03 o -5 5 1 4852.27 4662.79 226.10 o -3 5 1 29375.29 28687.86 1411.40 o -1 5 1 5165.45 5304.83 58.79 o 1 5 1 19561.97 19118.33 495.62 o 3 5 1 24869.63 22742.83 1217.21 o 5 5 1 2403.39 2203.33 126.84 o 7 5 1 6890.00 7089.62 184.56 o 9 5 1 2403.49 2292.21 83.13 o -8 6 1 918.08 916.81 63.64 o -6 6 1 5187.69 4881.88 301.98 o -4 6 1 921.33 886.19 57.65 o -2 6 1 5611.36 6086.58 154.96 o 0 6 1 11115.87 11610.03 110.48 o 2 6 1 235.96 258.17 11.93 o 4 6 1 4574.73 4687.30 168.09 o 6 6 1 3436.62 3464.94 162.66 o 8 6 1 473.27 418.30 38.82 o -9 7 1 3955.48 3924.01 156.47 o -7 7 1 1468.98 1624.63 107.94 o -5 7 1 4076.89 3474.84 231.22 o -3 7 1 13045.98 13702.82 375.79 o -1 7 1 3883.50 4049.40 95.14 o 1 7 1 10373.85 11097.08 218.26 o 3 7 1 12250.46 13431.89 359.52 o 5 7 1 1921.64 1968.33 114.70 o 7 7 1 3525.38 3633.01 203.81 o -8 8 1 341.88 354.34 29.79 o -6 8 1 2793.79 2721.07 115.72 o -4 8 1 129.14 151.07 14.73 o -2 8 1 3227.20 3186.25 104.57 o 0 8 1 2738.48 2866.76 64.54 o 2 8 1 56.95 58.68 13.84 o 4 8 1 1172.78 1252.73 82.72 o 6 8 1 2173.66 2217.01 158.22 o -7 9 1 954.31 914.33 51.29 o -5 9 1 1935.04 1995.29 93.86 o -3 9 1 6234.24 6610.08 201.41 o -1 9 1 1806.01 1773.57 92.62 o 1 9 1 4930.61 4427.70 273.32 o 3 9 1 5702.85 6420.96 158.48 o 5 9 1 1029.02 1049.43 83.52 o -4 10 1 514.22 528.55 34.02 o -2 10 1 1103.54 860.69 58.61 o 0 10 1 2828.30 2629.85 139.10 o 2 10 1 38.28 45.63 16.11 o 4 10 1 1368.00 1588.26 73.99 o -3 11 1 2877.09 2392.15 112.99 o -1 11 1 839.87 621.80 28.20 o 1 11 1 2203.14 2002.55 61.56 o -10 0 2 1644.94 1586.90 25.56 o -8 0 2 10272.76 10425.75 337.93 o -6 0 2 23320.28 22762.87 569.62 o -4 0 2 17240.88 17885.76 1152.76 o -2 0 2 49244.77 47245.69 1124.88 o 0 0 2 55417.45 64155.99 591.97 o 2 0 2 7919.71 8286.78 48.80 o 4 0 2 52910.03 55886.87 1302.57 o 6 0 2 9115.76 9556.38 162.94 o 8 0 2 2995.39 2845.23 12.75 o 10 0 2 3081.14 2862.96 81.09 o -11 1 2 1521.43 1471.94 69.73 o -9 1 2 4215.71 4294.09 58.22 o -7 1 2 89.95 116.70 9.45 o -5 1 2 11165.52 10469.69 408.39 o -3 1 2 26701.77 24363.97 1072.54 o -1 1 2 369.16 510.85 5.83 o 1 1 2 29446.62 30490.05 592.36 o 3 1 2 4971.26 4870.16 84.90 o 5 1 2 107.06 123.19 8.53 o 7 1 2 7165.89 7445.65 232.26 o 9 1 2 849.20 730.01 48.16 o -10 2 2 1277.04 1297.91 16.58 o -8 2 2 7041.76 7452.24 437.15 o -6 2 2 20846.11 21070.38 1035.41 o -4 2 2 4501.48 4622.43 84.22 o -2 2 2 45049.00 45192.35 2411.58 o 0 2 2 11848.25 10412.89 539.89 o 2 2 2 10234.09 10402.67 283.05 o 4 2 2 30428.96 29344.70 654.51 o 6 2 2 9839.42 10325.04 337.31 o 8 2 2 1606.83 1643.83 152.36 o 10 2 2 3126.09 2770.79 140.60 o -11 3 2 944.17 865.08 48.04 o -9 3 2 4561.49 5141.80 198.58 o -7 3 2 124.62 126.40 10.88 o -5 3 2 12058.99 11905.46 455.30 o -3 3 2 13319.09 12902.87 748.18 o -1 3 2 112.33 173.97 22.23 o 1 3 2 18612.47 17317.38 637.64 o 3 3 2 4036.93 3715.92 200.39 o 5 3 2 175.29 168.32 12.66 o 7 3 2 5239.58 5402.28 149.62 o 9 3 2 952.81 889.57 35.52 o -10 4 2 1205.64 1253.80 75.10 o -8 4 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4303.88 4551.39 97.61 o -1 7 2 198.80 188.38 15.81 o 1 7 2 5818.04 5884.66 193.70 o 3 7 2 1756.75 1855.55 58.87 o 5 7 2 182.11 209.84 33.38 o 7 7 2 2239.63 2314.88 122.54 o -8 8 2 2263.88 2277.70 89.36 o -6 8 2 5731.78 6172.83 412.32 o -4 8 2 1918.49 1876.68 139.24 o -2 8 2 10428.14 10797.64 164.18 o 0 8 2 4821.27 4884.43 197.64 o 2 8 2 3185.36 3490.15 31.03 o 4 8 2 7096.43 7605.52 343.51 o 6 8 2 3158.54 3346.58 195.94 o -7 9 2 88.06 107.74 26.56 o -5 9 2 1742.39 1776.91 142.76 o -3 9 2 2408.61 2546.59 100.58 o -1 9 2 172.00 171.63 10.79 o 1 9 2 3004.87 3206.55 51.26 o 3 9 2 924.38 1076.86 35.74 o 5 9 2 152.22 160.73 24.21 o -4 10 2 1210.36 1111.06 62.26 o -2 10 2 2814.20 2460.46 225.45 o 0 10 2 2869.05 3007.03 184.32 o 2 10 2 611.33 644.04 11.66 o 4 10 2 3997.19 4285.65 267.19 o -3 11 2 1192.08 1135.37 55.63 o -1 11 2 100.68 70.08 23.78 o 1 11 2 1305.27 1256.21 93.43 o -12 0 3 992.30 1026.89 57.27 o -10 0 3 93.41 117.28 24.91 o -8 0 3 6361.96 6500.41 341.03 o -6 0 3 3900.57 3609.95 256.93 o -4 0 3 213.53 231.79 10.43 o -2 0 3 11871.81 11105.16 426.48 o 0 0 3 7343.48 7550.37 515.99 o 2 0 3 622.21 584.30 5.80 o 4 0 3 18094.83 16467.45 737.62 o 6 0 3 117.55 125.70 11.07 o 8 0 3 978.76 896.26 17.83 o -11 1 3 5027.57 5273.42 105.31 o -9 1 3 5485.16 5676.41 173.35 o -7 1 3 4990.47 5157.44 73.02 o -5 1 3 46053.98 46859.14 1685.05 o -3 1 3 19602.45 17842.52 1279.18 o -1 1 3 9725.23 9027.18 113.66 o 1 1 3 60059.85 64454.56 1932.31 o 3 1 3 7306.17 7218.69 103.73 o 5 1 3 9673.57 9880.15 207.65 o 7 1 3 11362.20 11104.84 325.43 o 9 1 3 1074.91 956.09 55.35 o -10 2 3 151.19 189.99 15.80 o -8 2 3 6732.64 6351.15 236.37 o -6 2 3 6813.39 6390.48 192.51 o -4 2 3 249.47 313.98 12.76 o -2 2 3 33940.34 34334.84 756.83 o 0 2 3 4336.29 4529.48 92.72 o 2 2 3 6157.18 6457.99 116.22 o 4 2 3 12986.50 13026.20 270.49 o 6 2 3 743.10 729.78 22.60 o 8 2 3 640.10 563.74 54.38 o -11 3 3 3540.71 3388.39 171.92 o -9 3 3 5920.26 6090.08 300.19 o -7 3 3 2631.50 2288.94 45.63 o -5 3 3 41804.44 44302.56 914.44 o -3 3 3 10772.77 10526.92 457.27 o -1 3 3 11940.91 11830.46 277.79 o 1 3 3 41229.36 41559.35 795.96 o 3 3 3 6383.66 5957.05 233.77 o 5 3 3 8093.20 7912.58 235.61 o 7 3 3 8917.28 8114.42 533.21 o 9 3 3 1115.35 1139.94 88.25 o -10 4 3 79.77 83.65 12.19 o -8 4 3 4397.26 3935.74 229.50 o -6 4 3 2964.81 2598.21 201.16 o -4 4 3 141.16 164.06 13.24 o -2 4 3 11818.83 11698.36 501.28 o 0 4 3 2209.07 2128.27 100.52 o 2 4 3 1364.65 1405.36 14.07 o 4 4 3 9753.90 10023.90 158.57 o 6 4 3 213.90 182.81 25.81 o 8 4 3 607.58 626.42 25.31 o -9 5 3 2798.19 1792.39 86.78 o -7 5 3 3606.55 3209.97 205.09 o -5 5 3 19423.68 19683.11 569.75 o -3 5 3 11517.70 11436.67 491.49 o -1 5 3 4540.06 4586.36 38.75 o 1 5 3 27984.76 27528.34 460.78 o 3 5 3 4212.69 4279.57 35.15 o 5 5 3 5326.28 5641.29 138.58 o 7 5 3 6691.75 7048.84 229.23 o -10 6 3 143.89 181.45 36.19 o -8 6 3 3370.60 2933.44 164.83 o -6 6 3 2723.52 2762.66 80.24 o -4 6 3 607.83 584.06 17.05 o -2 6 3 8992.18 9294.46 90.12 o 0 6 3 2821.35 2836.18 96.65 o 2 6 3 1503.85 1611.22 41.75 o 4 6 3 7348.63 7885.58 175.27 o 6 6 3 240.34 244.18 16.39 o 8 6 3 556.73 563.49 19.95 o -9 7 3 2544.82 2453.48 75.75 o -7 7 3 1318.05 1151.12 89.73 o -5 7 3 13106.96 12863.67 408.21 o -3 7 3 4673.06 4808.58 92.53 o -1 7 3 4156.78 4164.65 133.39 o 1 7 3 12923.30 13476.54 199.19 o 3 7 3 2870.97 3166.92 33.44 o 5 7 3 3219.24 3474.14 148.37 o 7 7 3 3814.59 3941.82 217.84 o -8 8 3 1575.56 1524.23 45.02 o -6 8 3 1332.71 1119.03 107.79 o -4 8 3 98.60 107.10 6.85 o -2 8 3 4589.65 4639.10 145.65 o 0 8 3 452.56 394.59 48.22 o 2 8 3 1234.02 1314.36 21.21 o 4 8 3 2477.27 2780.98 107.15 o 6 8 3 260.76 295.08 33.88 o -7 9 3 930.87 878.03 32.67 o -5 9 3 5613.12 5097.24 227.10 o -3 9 3 2771.66 2686.47 157.92 o -1 9 3 1839.58 1748.38 116.87 o 1 9 3 6267.06 7013.25 61.89 o 3 9 3 1451.55 1616.33 52.58 o 5 9 3 1748.19 1949.28 74.29 o -4 10 3 361.47 198.57 35.32 o -2 10 3 1757.51 1619.26 78.39 o 0 10 3 940.87 1033.34 67.40 o 2 10 3 418.64 487.33 21.14 o -1 11 3 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