#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181070 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215026.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_2215026_Fobs loop_ _publ_author_name 'Dehghanpour, Saeed' 'Rominger, Frank' 'Ng, Seik Weng' _publ_section_title ; Di-\m-iodido-bis[(N-morpholino-2-pyridylmethanimine-\k^2^N,N')copper(I)] acetonitrile solvate ; _journal_coeditor_code BT2476 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2377 _journal_volume 63 _journal_year 2007 _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 95.329 _cell_angle_gamma 90.000 _cell_length_a 16.0206 _cell_length_b 10.2820 _cell_length_c 17.2086 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file bt2476Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 599.24 _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 15851.41 18710.08 808.84 o 4 0 0 118233.38 130549.01 4471.83 o 6 0 0 69492.86 77517.17 4769.54 o 8 0 0 5886.12 6004.41 279.18 o 10 0 0 19997.97 20557.18 873.43 o 12 0 0 3107.41 3146.43 137.05 o 14 0 0 14300.46 13476.16 832.39 o 16 0 0 2734.01 2634.01 164.28 o 18 0 0 6944.47 7031.87 361.28 o 20 0 0 12981.07 14581.86 691.30 o 1 1 0 139353.88 135536.14 4101.75 o 3 1 0 5506.70 4685.95 207.82 o 5 1 0 89223.27 88001.75 2370.66 o 7 1 0 28379.96 29116.66 1279.66 o 9 1 0 631.19 843.94 43.60 o 11 1 0 996.72 1165.86 45.22 o 13 1 0 4303.43 4740.90 147.00 o 15 1 0 6121.41 6003.98 364.08 o 17 1 0 546.47 470.41 47.21 o 19 1 0 6579.58 6396.48 338.71 o 0 2 0 58684.42 63495.08 2214.99 o 2 2 0 6060.27 6715.75 146.78 o 4 2 0 456.18 560.98 25.18 o 6 2 0 12486.51 12462.56 346.10 o 8 2 0 1546.52 1548.63 45.29 o 10 2 0 380.30 342.30 29.19 o 12 2 0 171.37 161.44 32.81 o 14 2 0 624.23 592.30 59.13 o 16 2 0 3.41 4.82 23.59 o 18 2 0 1334.71 1346.04 87.25 o 20 2 0 395.31 536.69 92.27 o 1 3 0 15273.41 15627.94 404.33 o 3 3 0 6267.66 6510.14 156.43 o 5 3 0 10169.17 10451.04 292.12 o 7 3 0 2.70 31.89 16.34 o 9 3 0 8786.51 7487.27 354.26 o 11 3 0 4543.50 4825.31 199.26 o 13 3 0 4089.33 4061.22 214.00 o 15 3 0 1726.71 1710.13 75.86 o 17 3 0 352.08 418.22 41.61 o 19 3 0 1075.79 1160.99 95.10 o 0 4 0 63610.80 63044.66 2204.78 o 2 4 0 26119.44 27606.49 633.50 o 4 4 0 25549.09 25537.59 638.51 o 6 4 0 59558.84 57033.23 1732.77 o 8 4 0 457.14 456.70 29.83 o 10 4 0 9372.27 9423.84 360.06 o 12 4 0 258.04 216.48 36.96 o 14 4 0 5323.81 5648.18 267.25 o 16 4 0 1574.27 1645.58 89.68 o 18 4 0 1522.26 1373.72 111.79 o 1 5 0 138307.45 137507.20 3385.89 o 3 5 0 337.04 439.09 21.48 o 5 5 0 130183.35 102145.92 4413.79 o 7 5 0 5608.28 5479.00 215.03 o 9 5 0 4824.57 5477.47 193.31 o 11 5 0 3634.57 3912.66 151.18 o 13 5 0 1660.90 1709.70 102.09 o 15 5 0 10024.85 10087.28 554.55 o 17 5 0 204.47 148.16 43.08 o 19 5 0 12173.26 13276.83 525.82 o 0 6 0 89249.48 87298.13 3055.66 o 2 6 0 28312.54 28532.34 711.71 o 4 6 0 11826.86 10942.84 306.42 o 6 6 0 30457.77 31331.57 857.92 o 8 6 0 1185.02 1019.05 66.62 o 10 6 0 1113.56 1103.89 60.25 o 12 6 0 156.58 166.27 28.58 o 14 6 0 1615.80 1661.13 89.90 o 16 6 0 237.11 262.02 46.63 o 18 6 0 1610.65 1766.13 105.19 o 1 7 0 16877.21 16387.56 420.13 o 3 7 0 1534.11 1556.18 51.71 o 5 7 0 2686.51 2782.53 88.05 o 7 7 0 6752.75 6318.29 328.99 o 9 7 0 5809.15 6212.54 312.13 o 11 7 0 1391.31 1480.45 81.17 o 13 7 0 30.16 21.15 43.20 o 15 7 0 836.88 814.25 69.00 o 17 7 0 146.52 120.52 49.08 o 0 8 0 2946.48 3178.66 139.99 o 2 8 0 7.17 22.51 16.30 o 4 8 0 7049.67 7247.90 200.38 o 6 8 0 3512.03 3490.60 121.80 o 8 8 0 9428.82 9838.28 326.90 o 10 8 0 8050.28 7820.29 324.28 o 12 8 0 735.83 725.93 60.90 o 14 8 0 3897.62 3984.41 169.89 o 16 8 0 2438.10 2372.11 142.93 o 1 9 0 10927.07 11423.70 433.37 o 3 9 0 5794.05 5914.41 185.60 o 5 9 0 9375.05 9600.96 321.58 o 7 9 0 63.04 80.30 30.85 o 9 9 0 4561.74 4679.30 182.45 o 11 9 0 3397.86 3422.02 148.16 o 13 9 0 1809.85 1812.52 143.58 o 15 9 0 4180.85 3840.52 196.44 o 0 10 0 37148.37 35649.24 1280.67 o 2 10 0 869.86 895.96 43.04 o 4 10 0 7713.46 7490.09 300.15 o 6 10 0 3858.41 4059.84 161.77 o 8 10 0 102.67 94.21 46.23 o 10 10 0 2960.58 2897.04 153.86 o 12 10 0 150.33 56.50 44.68 o 1 11 0 10330.26 10350.05 264.16 o 3 11 0 3.60 2.54 31.90 o 5 11 0 3348.25 2967.34 152.55 o 7 11 0 2932.27 2767.26 148.15 o 9 11 0 42.82 39.20 44.88 o 11 11 0 191.66 86.01 62.38 o 0 12 0 1824.05 1508.55 82.78 o 2 12 0 1596.87 1357.88 80.96 o 4 12 0 153.74 162.60 50.04 o 6 12 0 442.97 424.71 62.77 o 8 12 0 1637.71 1680.75 183.12 o 1 13 0 18.40 95.41 58.44 o 3 13 0 652.41 735.16 79.03 o -19 1 1 1605.33 1437.51 87.58 o -17 1 1 2455.24 2776.44 140.30 o -15 1 1 3800.02 4387.50 207.80 o -13 1 1 13262.14 12492.14 508.73 o -11 1 1 5471.30 5579.04 190.15 o -9 1 1 10560.01 10690.67 303.85 o -7 1 1 42030.83 41062.19 1247.29 o -5 1 1 653.29 648.01 28.35 o -3 1 1 692.74 781.52 23.32 o -1 1 1 14003.76 14826.55 272.95 o 1 1 1 4504.90 4521.70 83.90 o 3 1 1 6039.21 6082.88 171.03 o 5 1 1 16659.71 15641.97 432.44 o 7 1 1 48046.56 46896.64 1660.09 o 9 1 1 9.10 26.79 11.11 o 11 1 1 21993.94 21412.92 597.11 o 13 1 1 12042.97 12492.43 361.39 o 15 1 1 498.97 435.57 36.11 o 17 1 1 1765.67 1832.39 93.38 o 19 1 1 8.99 108.83 51.51 o -20 2 1 1613.02 1712.32 215.06 o -18 2 1 7023.93 8247.70 335.44 o -16 2 1 100.09 165.82 43.47 o -14 2 1 31805.48 31396.73 979.42 o -12 2 1 44849.52 44634.22 1500.83 o -10 2 1 1217.73 1613.58 66.45 o -8 2 1 84503.42 81360.19 2999.48 o -6 2 1 25703.05 27910.73 760.05 o -4 2 1 40043.73 44882.14 1911.06 o -2 2 1 16757.70 18711.57 431.04 o 0 2 1 8162.60 8468.90 183.99 o 2 2 1 110578.19 115985.73 3131.70 o 4 2 1 7524.39 7042.71 425.83 o 6 2 1 136244.08 141359.30 6086.47 o 8 2 1 66022.95 68721.20 2096.39 o 10 2 1 7140.18 6649.38 220.24 o 12 2 1 58719.62 53709.30 1720.54 o 14 2 1 7070.10 8052.58 564.35 o 16 2 1 5354.38 5969.00 203.14 o 18 2 1 3144.67 3224.83 216.56 o 20 2 1 502.26 311.89 79.19 o -19 3 1 5543.04 5687.71 421.97 o -17 3 1 3930.92 3542.14 144.67 o -15 3 1 8704.40 7681.82 268.15 o -13 3 1 51490.11 51389.33 1812.13 o -11 3 1 18072.25 13933.00 741.48 o -9 3 1 31580.13 31071.61 1389.96 o -7 3 1 73603.16 67955.98 2048.06 o -5 3 1 6976.50 6784.47 235.81 o -3 3 1 46474.49 47865.57 1299.80 o -1 3 1 1227.80 1383.83 47.00 o 1 3 1 56688.64 62382.55 1539.45 o 3 3 1 325.55 598.29 25.46 o 5 3 1 60296.23 62600.66 1540.87 o 7 3 1 124674.20 122695.30 5165.68 o 9 3 1 2782.15 3352.51 133.42 o 11 3 1 37859.89 35734.23 1111.25 o 13 3 1 44598.60 42970.71 2324.03 o 15 3 1 6.98 31.49 28.41 o 17 3 1 8004.58 7694.81 293.31 o 19 3 1 339.28 433.29 69.51 o -18 4 1 631.34 708.57 64.46 o -16 4 1 643.82 615.83 47.58 o -14 4 1 5362.26 5039.28 227.37 o -12 4 1 27043.29 23089.68 920.41 o -10 4 1 8.96 17.13 17.90 o -8 4 1 24942.31 23109.92 1342.62 o -6 4 1 9215.75 9265.02 340.29 o -4 4 1 1943.48 1713.99 58.84 o -2 4 1 203.83 262.24 24.51 o 0 4 1 14611.34 15783.88 436.09 o 2 4 1 135.08 119.57 14.01 o 4 4 1 18729.97 20096.50 552.68 o 6 4 1 22786.37 22435.25 693.83 o 8 4 1 21273.87 22622.30 626.18 o 10 4 1 2220.38 2108.20 91.69 o 12 4 1 27421.87 28432.41 880.00 o 14 4 1 3998.95 4491.50 151.50 o 16 4 1 771.67 772.51 60.04 o 18 4 1 294.14 270.59 48.20 o -19 5 1 1.88 138.65 54.43 o -17 5 1 257.40 216.67 45.51 o -15 5 1 788.47 673.69 48.78 o -13 5 1 5.59 31.29 22.84 o -11 5 1 9.03 -12.48 21.12 o -9 5 1 1846.26 1734.23 70.10 o -7 5 1 1274.78 1199.21 52.76 o -5 5 1 8743.39 8446.69 244.57 o -3 5 1 14259.55 14430.62 404.13 o -1 5 1 5342.64 5728.51 169.03 o 1 5 1 4921.08 5106.01 138.27 o 3 5 1 5650.70 5439.05 135.49 o 5 5 1 1438.82 1386.69 56.75 o 7 5 1 2.39 21.16 9.58 o 9 5 1 239.37 222.53 24.59 o 11 5 1 327.43 280.67 28.74 o 13 5 1 321.81 446.41 45.16 o 15 5 1 2995.13 2991.12 134.65 o 17 5 1 556.24 526.31 56.32 o 19 5 1 130.85 55.19 49.27 o -18 6 1 683.88 653.95 72.62 o -16 6 1 91.14 204.85 51.18 o -14 6 1 1543.39 1453.36 109.82 o -12 6 1 4381.07 4452.39 252.57 o -10 6 1 2712.45 2223.03 115.33 o -8 6 1 14427.71 14182.74 453.26 o -6 6 1 1925.12 2045.53 95.84 o -4 6 1 31894.79 31237.76 783.93 o -2 6 1 12169.92 11913.71 305.90 o 0 6 1 6415.63 6709.46 197.12 o 2 6 1 24996.34 23668.04 673.13 o 4 6 1 70.91 131.99 18.42 o 6 6 1 5988.48 6466.03 213.49 o 8 6 1 12083.55 11423.46 695.18 o 10 6 1 1617.45 1448.24 64.03 o 12 6 1 5779.99 5749.65 219.39 o 14 6 1 3.62 -28.60 40.76 o 16 6 1 3419.80 3213.58 144.54 o 18 6 1 187.72 185.80 51.94 o -17 7 1 1290.77 1316.96 100.14 o -15 7 1 1878.26 1668.74 94.93 o -13 7 1 15671.47 14802.95 944.06 o -11 7 1 1707.97 1897.22 90.23 o -9 7 1 18692.57 18750.73 533.02 o -7 7 1 22133.03 21923.86 613.62 o -5 7 1 267.11 272.60 22.33 o -3 7 1 16910.79 18077.32 426.19 o -1 7 1 28.22 -11.39 14.21 o 1 7 1 31326.81 31256.56 960.05 o 3 7 1 7327.15 7373.41 198.23 o 5 7 1 8820.51 9243.04 269.36 o 7 7 1 36575.71 32720.88 1165.35 o 9 7 1 930.54 996.91 56.25 o 11 7 1 16607.02 15798.19 726.30 o 13 7 1 9361.69 8876.15 312.59 o 15 7 1 443.63 339.73 49.01 o 17 7 1 3038.65 2865.74 139.85 o -16 8 1 112.68 5.54 47.37 o -14 8 1 12526.14 12394.47 531.28 o -12 8 1 10393.56 10655.07 366.39 o -10 8 1 310.43 361.29 49.10 o -8 8 1 12489.44 11954.17 458.91 o -6 8 1 8252.91 8431.74 277.04 o -4 8 1 3128.54 3112.74 97.99 o -2 8 1 2043.98 2092.21 72.23 o 0 8 1 1691.57 1666.17 61.32 o 2 8 1 8775.59 8634.17 215.21 o 4 8 1 4396.72 4484.25 132.76 o 6 8 1 29416.55 28542.98 794.66 o 8 8 1 17615.64 16971.09 847.64 o 10 8 1 2204.92 2226.17 106.38 o 12 8 1 13214.18 13160.12 762.93 o 14 8 1 2968.59 2686.76 140.51 o 16 8 1 918.59 785.08 72.47 o -15 9 1 1876.63 1538.20 167.42 o -13 9 1 4057.50 3880.67 192.95 o -11 9 1 1205.17 1285.46 92.91 o -9 9 1 633.97 642.49 61.71 o -7 9 1 11451.31 11338.65 336.98 o -5 9 1 119.71 155.37 31.40 o -3 9 1 194.36 195.39 22.60 o -1 9 1 4783.34 4800.12 131.43 o 1 9 1 49.16 2.50 20.73 o 3 9 1 244.91 312.77 25.64 o 5 9 1 2681.66 2666.01 101.53 o 7 9 1 11532.17 10909.98 368.50 o 9 9 1 1812.60 1817.12 94.43 o 11 9 1 4864.98 5214.94 279.01 o 13 9 1 4789.58 4856.91 198.30 o 15 9 1 917.98 848.85 84.82 o -12 10 1 62.90 123.14 49.95 o -10 10 1 1104.23 1190.74 89.82 o -8 10 1 1070.87 1346.64 89.32 o -6 10 1 605.73 578.72 51.95 o -4 10 1 10355.95 10843.38 325.44 o -2 10 1 6784.34 7188.61 189.42 o 0 10 1 112.39 73.90 36.90 o 2 10 1 6061.38 6377.46 184.30 o 4 10 1 8368.00 8727.84 304.32 o 6 10 1 12.00 75.37 30.86 o 8 10 1 201.27 264.70 43.23 o 10 10 1 300.92 182.36 43.05 o 12 10 1 80.14 133.21 55.77 o -11 11 1 12.05 -41.80 45.49 o -9 11 1 3991.98 4273.24 206.70 o -7 11 1 1083.43 1242.45 92.66 o -5 11 1 2801.47 2801.70 179.10 o -3 11 1 11614.94 11706.03 348.89 o -1 11 1 1444.40 1525.72 73.27 o 1 11 1 5862.30 6264.67 170.63 o 3 11 1 6627.56 6960.58 251.39 o 5 11 1 35.46 80.79 35.08 o 7 11 1 2478.39 2811.25 129.95 o 9 11 1 84.16 178.52 64.85 o 11 11 1 692.95 764.47 80.65 o -8 12 1 5309.95 5301.52 246.06 o -6 12 1 298.88 409.79 79.13 o -4 12 1 5518.51 5561.21 247.94 o -2 12 1 1905.89 1828.27 133.53 o 0 12 1 1247.13 1176.43 65.43 o 2 12 1 4635.29 4664.05 184.37 o 4 12 1 450.38 489.79 77.72 o 6 12 1 3399.40 3832.78 190.57 o 8 12 1 1725.11 1615.65 177.34 o -3 13 1 861.05 676.34 87.07 o -1 13 1 62.64 7.14 74.06 o 1 13 1 2010.04 1627.79 106.42 o 3 13 1 361.94 240.96 56.26 o -20 0 2 6224.85 6347.27 343.11 o -18 0 2 169.36 222.05 60.14 o -16 0 2 4412.19 4082.65 235.33 o -14 0 2 147.26 129.51 30.63 o -12 0 2 26787.31 26605.75 951.65 o -10 0 2 711.16 815.11 57.62 o -8 0 2 172649.64 187414.19 11512.74 o -6 0 2 171716.16 153083.89 5322.17 o -4 0 2 2122.21 2035.94 91.02 o -2 0 2 143077.16 127274.16 4450.93 o 0 0 2 171316.53 142211.77 8550.01 o 2 0 2 30176.24 31671.56 1377.19 o 4 0 2 359084.91 353401.84 16073.60 o 6 0 2 3962.15 4129.17 178.19 o 8 0 2 17166.93 17112.63 1153.24 o 10 0 2 603.44 452.33 35.61 o 12 0 2 23796.02 23619.68 849.12 o 14 0 2 21827.76 22653.57 1516.61 o 16 0 2 245.20 173.18 49.30 o 18 0 2 17476.94 19073.50 871.54 o 20 0 2 4538.57 5505.20 455.94 o -19 1 2 684.35 695.88 61.53 o -17 1 2 573.67 642.89 65.11 o -15 1 2 22.27 22.93 26.48 o -13 1 2 5814.53 6106.02 186.19 o -11 1 2 8364.98 7802.88 255.44 o -9 1 2 9539.40 9159.61 317.04 o -7 1 2 80612.16 72378.20 4082.44 o -5 1 2 26554.94 27659.55 689.35 o -3 1 2 97704.54 102254.52 2328.74 o -1 1 2 51806.80 48574.39 2268.39 o 1 1 2 58637.04 51372.81 3162.59 o 3 1 2 1275.63 1647.98 40.33 o 5 1 2 17004.51 18863.90 578.14 o 7 1 2 6421.35 6401.67 197.56 o 9 1 2 7954.31 8409.17 271.80 o 11 1 2 13605.96 13898.66 442.61 o 13 1 2 17857.11 17439.36 494.93 o 15 1 2 587.83 679.86 54.12 o 17 1 2 7105.61 7065.64 296.66 o 19 1 2 8658.43 8935.43 578.67 o -20 2 2 335.03 453.19 58.65 o -18 2 2 86.34 155.98 43.85 o -16 2 2 302.84 247.68 33.23 o -14 2 2 1014.86 1007.49 54.59 o -12 2 2 444.14 501.24 34.23 o -10 2 2 614.36 658.17 30.06 o -8 2 2 21704.04 21939.93 578.99 o -6 2 2 8566.04 8774.77 208.33 o -4 2 2 291.89 257.61 14.21 o -2 2 2 15757.58 17162.13 398.84 o 0 2 2 29670.44 31939.05 898.98 o 2 2 2 81.88 71.70 9.72 o 4 2 2 8257.01 9162.85 235.32 o 6 2 2 2119.20 2607.40 85.04 o 8 2 2 754.91 650.39 32.14 o 10 2 2 797.64 818.87 35.60 o 12 2 2 4532.49 5025.86 160.09 o 14 2 2 529.73 648.06 55.83 o 16 2 2 323.61 292.44 34.34 o 18 2 2 1800.03 1638.58 121.67 o 20 2 2 668.24 543.27 80.73 o -19 3 2 34.76 20.04 46.79 o -17 3 2 1298.35 1144.43 63.70 o -15 3 2 3531.33 3369.13 178.88 o -13 3 2 1651.12 1775.09 122.18 o -11 3 2 3339.72 2841.13 111.40 o -9 3 2 474.31 603.04 38.35 o -7 3 2 7207.18 6250.17 237.41 o -5 3 2 6681.84 6483.92 185.13 o -3 3 2 1758.23 1756.90 73.40 o -1 3 2 13899.94 14992.04 346.64 o 1 3 2 2239.23 2479.73 69.07 o 3 3 2 15413.32 14722.40 368.31 o 5 3 2 1660.48 1899.13 57.55 o 7 3 2 4919.50 4769.08 164.80 o 9 3 2 8477.52 7946.51 259.69 o 11 3 2 35.15 42.59 42.01 o 13 3 2 5473.11 5095.07 189.23 o 15 3 2 2245.49 2511.24 98.79 o 17 3 2 2517.76 2723.97 126.49 o 19 3 2 303.23 283.28 60.33 o -18 4 2 54.64 9.19 41.54 o -16 4 2 3824.09 3748.86 154.58 o -14 4 2 824.65 827.18 57.36 o -12 4 2 9445.41 9227.03 310.49 o -10 4 2 258.13 281.49 26.65 o -8 4 2 28568.45 25825.28 918.31 o -6 4 2 28028.55 25436.07 723.48 o -4 4 2 17.06 25.64 9.88 o -2 4 2 100369.70 101674.77 3526.21 o 0 4 2 46753.24 49740.83 1232.21 o 2 4 2 5950.16 6051.42 176.32 o 4 4 2 11021.92 10506.91 327.56 o 6 4 2 349.66 515.10 24.29 o 8 4 2 12889.79 12262.75 318.08 o 10 4 2 1668.39 1823.91 77.45 o 12 4 2 14549.39 13782.61 450.22 o 14 4 2 8497.54 8823.17 305.95 o 16 4 2 1673.11 1585.96 88.62 o 18 4 2 4101.08 4523.84 219.36 o -19 5 2 1548.90 1444.26 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