#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180959 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203946.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_2203946_Fobs loop_ _publ_author_name 'Li, Dan' 'Luo, Ya-Fang' 'Wu, Tao' 'Ng, Seik Weng' _publ_section_title ; Di-\m-thiocyanato-bis{[1,1'-bis(diphenylphosphino)ferrocene-\k^2^P,P']copper(I)} dichloromethane disolvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m927 _journal_page_last m929 _journal_volume 60 _journal_year 2004 _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 114.429 _cell_angle_gamma 90.000 _cell_length_a 27.2533 _cell_length_b 16.6620 _cell_length_c 17.1792 _exptl_crystal_F_000 3104.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file su6112Isup2.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 942.33 _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 74679.10 12494.60 21.87 o 4 0 0 181.31 501.17 165.84 o 6 0 0 82163.26 88300.16 937.32 o 8 0 0 382473.41 407390.84 5249.52 o 10 0 0 51126.57 55100.02 847.14 o 12 0 0 55268.03 55794.64 956.73 o 14 0 0 50787.86 54409.43 978.71 o 16 0 0 34276.87 38951.88 1343.13 o 18 0 0 18091.97 16776.00 613.84 o 20 0 0 7342.50 9456.61 989.58 o 22 0 0 23959.30 23030.09 1472.53 o 24 0 0 225.62 479.30 277.01 o 26 0 0 3145.37 4054.91 796.40 o 28 0 0 3179.95 3191.08 761.78 o 30 0 0 3783.89 4036.69 790.94 o 1 1 0 177332.45 13230.43 17.31 o 3 1 0 15657.27 2918.23 236.43 o 5 1 0 124361.30 128778.09 1036.40 o 7 1 0 4805.17 5155.58 153.86 o 9 1 0 195.71 221.54 58.51 o 11 1 0 14888.14 15522.75 319.95 o 13 1 0 6060.40 6382.04 239.74 o 15 1 0 36694.95 33920.59 581.44 o 17 1 0 608.92 401.70 91.69 o 19 1 0 731.99 1016.75 200.64 o 21 1 0 98.53 201.21 173.05 o 23 1 0 2950.24 3470.10 481.54 o 25 1 0 1729.87 1772.72 761.78 o 27 1 0 625.71 435.83 271.54 o 29 1 0 2998.39 3432.26 510.39 o 31 1 0 205.36 506.24 199.02 o 0 2 0 65813.27 102590.66 560.45 o 2 2 0 15275.32 10123.36 220.64 o 4 2 0 23641.99 28275.05 253.58 o 6 2 0 2250.05 2039.49 91.72 o 8 2 0 52708.26 59783.08 893.57 o 10 2 0 95545.13 114169.77 923.80 o 12 2 0 15856.67 14379.24 326.77 o 14 2 0 7820.21 8631.73 284.30 o 16 2 0 1340.44 1310.14 146.50 o 18 2 0 11306.00 11561.99 478.63 o 20 2 0 8203.27 7857.21 359.06 o 22 2 0 6260.34 7154.91 669.85 o 24 2 0 2645.04 2851.31 449.04 o 26 2 0 14.09 84.58 133.15 o 28 2 0 2417.39 1911.24 378.87 o 30 2 0 320.66 253.25 229.63 o 1 3 0 87915.84 112808.85 631.19 o 3 3 0 31412.54 26909.45 233.05 o 5 3 0 19440.96 18649.25 238.66 o 7 3 0 45496.70 45016.80 476.19 o 9 3 0 580.33 415.34 123.58 o 11 3 0 2321.39 3318.51 155.35 o 13 3 0 20799.71 20901.50 407.44 o 15 3 0 35334.70 32531.20 545.68 o 17 3 0 268.16 322.25 91.34 o 19 3 0 2963.61 2411.07 231.30 o 21 3 0 5024.34 5056.61 392.24 o 23 3 0 52.03 119.99 145.79 o 25 3 0 11.46 20.84 115.33 o 27 3 0 1947.64 2189.06 377.74 o 29 3 0 2325.00 2072.81 389.70 o 0 4 0 887985.06 891585.75 4201.57 o 2 4 0 3072.09 2332.29 70.30 o 4 4 0 16.63 339.79 37.06 o 6 4 0 1359.57 751.23 74.43 o 8 4 0 36997.50 38893.93 431.32 o 10 4 0 4520.16 4487.69 158.25 o 12 4 0 3646.76 2708.18 144.55 o 14 4 0 17928.14 18002.80 347.75 o 16 4 0 8391.05 8857.27 461.91 o 18 4 0 375.96 252.96 86.93 o 20 4 0 526.75 832.62 134.25 o 22 4 0 5029.91 5324.15 422.34 o 24 4 0 561.35 605.50 233.44 o 26 4 0 5161.78 4716.92 592.09 o 28 4 0 2415.42 2086.92 363.44 o 30 4 0 2299.99 2675.98 673.39 o 1 5 0 17.50 317.31 57.50 o 3 5 0 16057.40 14955.62 223.04 o 5 5 0 29807.50 28468.08 337.15 o 7 5 0 9242.64 10564.54 216.13 o 9 5 0 16136.08 13750.70 268.95 o 11 5 0 7608.27 7774.16 204.69 o 13 5 0 3929.72 3445.57 164.55 o 15 5 0 170.51 215.69 77.49 o 17 5 0 22216.74 19955.83 541.02 o 19 5 0 12048.28 11648.71 644.99 o 21 5 0 5518.70 4914.86 342.77 o 23 5 0 462.28 660.95 212.34 o 25 5 0 8569.82 8559.31 759.00 o 27 5 0 3886.20 3736.05 528.12 o 29 5 0 84.56 56.48 143.92 o 0 6 0 145214.80 140762.53 998.61 o 2 6 0 34493.88 43963.01 466.06 o 4 6 0 1846.24 1327.45 59.00 o 6 6 0 144.28 98.69 45.17 o 8 6 0 29982.85 27708.45 405.18 o 10 6 0 65606.48 74372.20 712.94 o 12 6 0 29467.78 25527.46 407.10 o 14 6 0 17392.12 18325.82 568.87 o 16 6 0 235.53 257.63 82.30 o 18 6 0 5134.54 5280.19 324.67 o 20 6 0 4981.57 4686.34 341.69 o 22 6 0 9317.19 9409.44 428.92 o 24 6 0 8731.56 8552.43 751.23 o 26 6 0 551.76 3.64 126.94 o 28 6 0 597.46 463.03 201.65 o 1 7 0 21714.11 28087.44 370.86 o 3 7 0 18016.51 20046.90 344.64 o 5 7 0 8129.62 8376.62 174.93 o 7 7 0 82.50 221.55 40.98 o 9 7 0 22317.82 25228.23 406.13 o 11 7 0 1199.47 868.63 92.69 o 13 7 0 6518.26 5664.36 297.73 o 15 7 0 4327.69 3552.68 265.45 o 17 7 0 7458.28 7512.03 374.28 o 19 7 0 951.49 914.97 152.49 o 21 7 0 128.75 176.86 87.59 o 23 7 0 571.34 382.58 111.33 o 25 7 0 2136.48 2843.90 420.23 o 27 7 0 26.80 1.82 134.43 o 29 7 0 56.92 218.69 273.36 o 0 8 0 5694.97 7220.61 188.30 o 2 8 0 33718.12 33800.96 468.03 o 4 8 0 8842.55 8525.10 237.62 o 6 8 0 1304.58 988.22 94.18 o 8 8 0 645.75 932.95 83.82 o 10 8 0 53787.14 54014.58 834.73 o 12 8 0 9537.63 10017.37 354.21 o 14 8 0 6728.19 6711.02 331.81 o 16 8 0 11353.08 11683.07 427.47 o 18 8 0 375.02 398.83 113.31 o 20 8 0 936.92 1164.90 163.61 o 22 8 0 1689.66 1595.49 206.27 o 24 8 0 5504.76 5774.32 447.70 o 26 8 0 1605.47 1533.77 1243.81 o 28 8 0 2558.72 2154.74 768.16 o 1 9 0 4093.36 3323.79 149.22 o 3 9 0 32506.20 31752.51 456.33 o 5 9 0 29699.45 28568.33 436.56 o 7 9 0 29264.38 29461.70 402.53 o 9 9 0 42909.49 42675.61 563.99 o 11 9 0 7285.27 7690.99 333.80 o 13 9 0 23408.51 20621.92 534.85 o 15 9 0 108.80 243.06 90.30 o 17 9 0 14833.13 14151.11 617.13 o 19 9 0 7559.41 7676.93 428.02 o 21 9 0 1566.60 1800.15 288.03 o 23 9 0 51.70 88.92 93.51 o 25 9 0 15076.20 14147.59 649.56 o 27 9 0 2547.53 2835.63 420.23 o 0 10 0 2037.76 2313.47 280.71 o 2 10 0 1205.03 2079.58 326.70 o 4 10 0 85.94 199.13 54.95 o 6 10 0 1770.06 1723.09 138.85 o 8 10 0 1663.18 1797.14 125.69 o 10 10 0 5151.26 5849.81 229.95 o 12 10 0 164.56 224.14 84.62 o 14 10 0 9254.69 8745.93 369.27 o 16 10 0 488.86 549.90 113.16 o 18 10 0 5054.32 6357.16 465.13 o 20 10 0 2671.12 2436.10 301.87 o 22 10 0 124.10 213.86 113.28 o 24 10 0 1859.78 1568.92 256.77 o 26 10 0 20.93 0.00 138.54 o 1 11 0 519.85 1109.71 151.08 o 3 11 0 48136.42 46189.09 1097.43 o 5 11 0 81014.16 81599.87 1915.64 o 7 11 0 19355.91 18458.00 522.03 o 9 11 0 21149.10 22435.45 514.55 o 11 11 0 379.88 110.36 125.23 o 13 11 0 9394.09 9288.32 468.49 o 15 11 0 10663.63 11471.89 534.76 o 17 11 0 65363.81 63528.65 1300.34 o 19 11 0 4408.64 5662.52 467.76 o 21 11 0 2241.46 2621.38 325.86 o 23 11 0 438.84 426.63 115.97 o 25 11 0 5870.34 5801.36 493.48 o 0 12 0 11962.08 11190.31 525.68 o 2 12 0 15389.58 14043.03 417.27 o 4 12 0 1286.65 1555.71 185.94 o 6 12 0 6292.02 6199.61 310.46 o 8 12 0 505.20 346.86 94.32 o 10 12 0 6009.99 5506.38 527.04 o 12 12 0 2416.40 3566.11 465.82 o 14 12 0 1153.29 1214.68 289.65 o 16 12 0 19326.20 20258.47 936.15 o 18 12 0 4353.33 4487.04 521.55 o 20 12 0 2153.05 2253.74 381.95 o 22 12 0 587.66 602.73 253.32 o 24 12 0 3208.95 2195.01 373.72 o 1 13 0 21056.42 20500.96 563.95 o 3 13 0 9644.53 9758.24 586.32 o 5 13 0 2458.25 2121.00 227.94 o 7 13 0 6539.36 7788.45 339.58 o 9 13 0 5443.38 6126.95 380.03 o 11 13 0 3378.62 3162.78 435.76 o 13 13 0 3234.91 3614.58 483.79 o 15 13 0 17229.64 17300.86 868.81 o 17 13 0 2623.70 2694.95 412.98 o 19 13 0 1379.87 1553.06 482.94 o 21 13 0 412.21 593.33 174.56 o 23 13 0 1749.40 1327.27 271.24 o 0 14 0 11816.72 12215.43 601.10 o 2 14 0 6737.55 6738.62 378.43 o 4 14 0 35.23 105.65 85.53 o 6 14 0 2.16 57.45 75.90 o 8 14 0 769.72 502.96 204.89 o 10 14 0 4177.00 4937.39 547.73 o 12 14 0 10166.02 8666.97 703.78 o 14 14 0 14916.76 14375.36 1384.14 o 16 14 0 1492.39 1673.70 347.15 o 18 14 0 2435.95 2810.41 638.76 o 20 14 0 4330.04 4468.28 577.65 o 22 14 0 1782.05 1636.15 309.76 o 1 15 0 935.81 1036.04 153.09 o 3 15 0 11290.02 10667.03 439.21 o 5 15 0 7883.25 7477.23 387.37 o 7 15 0 961.04 946.54 163.85 o 9 15 0 3607.18 4219.91 521.75 o 11 15 0 84.79 21.77 118.52 o 13 15 0 697.25 605.30 215.22 o 15 15 0 1046.06 1433.71 304.77 o 17 15 0 18928.46 16503.79 1059.74 o 19 15 0 3191.44 3889.70 512.65 o 21 15 0 35.84 526.28 280.65 o 0 16 0 25796.86 22803.25 928.15 o 2 16 0 463.74 454.17 113.85 o 4 16 0 438.83 603.69 128.85 o 6 16 0 3083.93 2994.88 406.07 o 8 16 0 2034.50 2380.69 384.28 o 10 16 0 1031.45 1542.12 482.03 o 12 16 0 4045.30 4738.06 659.72 o 14 16 0 6293.08 6334.02 835.59 o 16 16 0 2000.82 1533.20 544.91 o 18 16 0 3.66 244.68 174.95 o 20 16 0 1798.69 1619.16 293.04 o 1 17 0 8822.39 7615.35 443.81 o 3 17 0 17319.81 18080.46 593.49 o 5 17 0 5971.80 5878.45 475.90 o 7 17 0 10633.17 9966.43 1138.11 o 9 17 0 520.86 485.04 176.32 o 11 17 0 9.51 124.52 138.79 o 13 17 0 1400.27 808.39 362.66 o 15 17 0 10786.93 10675.45 866.00 o 17 17 0 1368.23 1563.83 313.45 o 0 18 0 2565.82 2273.98 363.55 o 2 18 0 782.73 989.60 151.76 o 4 18 0 1821.94 2011.06 281.24 o 6 18 0 329.62 634.75 179.74 o 8 18 0 53.87 12.28 118.22 o 10 18 0 15.26 43.68 144.76 o 12 18 0 400.73 626.77 268.81 o 14 18 0 2218.41 2213.52 396.28 o 1 19 0 998.69 708.49 136.06 o 3 19 0 4.59 254.42 137.63 o 5 19 0 1189.59 1300.77 259.60 o 7 19 0 5988.76 6382.97 683.22 o 9 19 0 108.97 218.74 224.16 o 11 19 0 607.99 706.67 227.92 o 13 19 0 931.12 823.72 333.51 o 0 20 0 27885.29 27557.29 1135.30 o 2 20 0 5545.16 6305.69 503.20 o 4 20 0 4401.78 5353.07 608.06 o 6 20 0 690.32 862.45 195.20 o 8 20 0 12652.14 13076.30 2503.11 o -31 1 1 823.83 952.40 238.98 o -29 1 1 1654.38 1277.28 339.88 o -27 1 1 4417.54 4170.19 552.67 o -25 1 1 5330.64 4089.37 548.60 o -23 1 1 270.40 354.48 176.18 o -21 1 1 5488.95 6612.44 606.94 o -19 1 1 1369.22 971.77 113.90 o -17 1 1 10140.46 11623.99 345.32 o -15 1 1 1812.56 2166.02 150.57 o -13 1 1 42462.00 41537.08 732.89 o -11 1 1 2095.76 2658.04 206.68 o -9 1 1 58682.30 58784.71 517.84 o -7 1 1 78850.75 98510.41 666.12 o -5 1 1 59.76 411.75 62.68 o -3 1 1 20008.17 25366.60 236.29 o 1 1 1 208324.52 222546.45 1764.16 o 3 1 1 3466.95 5420.33 174.30 o 5 1 1 176074.08 196545.25 1118.49 o 7 1 1 6587.44 5096.70 141.38 o 9 1 1 61521.67 60149.32 601.47 o 11 1 1 15703.76 17314.13 346.86 o 13 1 1 166301.13 179100.28 1337.59 o 15 1 1 43204.70 43135.46 639.21 o 17 1 1 6717.55 6433.99 382.92 o 19 1 1 1340.53 1415.35 301.73 o 21 1 1 24780.62 23543.97 1036.71 o 23 1 1 17684.50 16446.99 909.99 o 25 1 1 864.04 1382.08 330.45 o 27 1 1 6384.18 6867.67 739.66 o 29 1 1 1387.47 1348.51 311.36 o -30 2 1 1605.16 1139.77 677.95 o -28 2 1 1546.15 1402.06 325.61 o -26 2 1 1351.25 1581.27 559.49 o -24 2 1 10.40 54.11 103.78 o -22 2 1 14801.92 13030.39 769.87 o -20 2 1 12500.02 13963.13 430.30 o -18 2 1 1600.93 866.61 108.46 o -16 2 1 7862.94 6149.40 221.10 o -14 2 1 60071.08 61418.55 683.89 o -12 2 1 93.90 166.81 60.80 o -10 2 1 16933.33 19134.45 323.91 o -8 2 1 25233.21 23568.70 298.33 o -6 2 1 197764.25 215959.91 1009.39 o -4 2 1 809.77 653.09 56.40 o -2 2 1 189788.00 208225.25 945.28 o 0 2 1 73365.73 92651.26 985.69 o 2 2 1 75267.10 98064.09 645.71 o 4 2 1 79070.08 95110.41 915.67 o 6 2 1 10783.99 14726.83 363.41 o 8 2 1 1596.93 1157.71 75.54 o 10 2 1 56.18 301.76 50.77 o 12 2 1 137034.73 145113.22 1144.14 o 14 2 1 18374.07 20260.24 412.73 o 16 2 1 22189.18 23932.70 651.67 o 18 2 1 31.15 304.88 112.55 o 20 2 1 38958.70 37951.26 1293.78 o 22 2 1 23298.01 24054.19 1070.10 o 24 2 1 728.79 947.87 244.83 o 26 2 1 5878.50 5643.91 690.26 o 28 2 1 9710.52 10832.66 944.33 o 30 2 1 3793.04 2887.81 1579.14 o -31 3 1 35.28 86.64 156.13 o -29 3 1 374.46 395.78 418.25 o -27 3 1 5458.83 7267.51 727.25 o -25 3 1 3.21 67.64 134.55 o -23 3 1 1057.90 1767.95 341.38 o -21 3 1 182.00 341.05 118.85 o -19 3 1 45.27 56.18 64.62 o -17 3 1 3674.69 2773.50 179.35 o -15 3 1 4378.06 5257.78 266.07 o -13 3 1 51923.75 53847.37 840.50 o -11 3 1 2994.35 2953.76 124.56 o -9 3 1 15672.98 16630.50 302.90 o -7 3 1 106.61 227.76 47.19 o -5 3 1 86384.31 88381.49 542.95 o -3 3 1 17996.08 15276.20 226.17 o -1 3 1 11607.51 15080.87 239.61 o 1 3 1 12.05 60.66 33.48 o 3 3 1 122565.26 131014.25 899.14 o 5 3 1 22210.63 22422.91 240.52 o 7 3 1 122.24 659.73 123.74 o 9 3 1 109.39 605.90 74.54 o 11 3 1 29416.31 30978.32 412.88 o 13 3 1 10384.11 12203.38 452.44 o 15 3 1 41.87 46.47 76.06 o 17 3 1 30369.59 27241.97 720.81 o 19 3 1 714.30 989.24 187.01 o 21 3 1 1505.79 1500.11 324.35 o 23 3 1 28.07 300.96 152.36 o 25 3 1 3323.00 3184.69 486.46 o 27 3 1 2765.59 2878.75 455.37 o 29 3 1 21.80 2.86 157.06 o -30 4 1 21.56 85.48 142.75 o -28 4 1 194.54 210.84 256.05 o -26 4 1 5336.71 4605.89 593.52 o -24 4 1 756.93 972.59 332.59 o -22 4 1 513.51 586.09 228.35 o -20 4 1 1489.28 1427.14 179.57 o -18 4 1 1869.79 2267.12 210.41 o -16 4 1 6339.74 6244.65 261.60 o -14 4 1 17552.18 18203.91 348.23 o -12 4 1 26410.82 26069.31 435.02 o -10 4 1 24032.43 27469.33 375.36 o -8 4 1 1929.13 2436.36 119.53 o -6 4 1 14636.46 10537.65 191.12 o -4 4 1 5994.95 10772.45 158.99 o -2 4 1 62067.37 54467.30 411.80 o 0 4 1 6123.99 4683.30 119.43 o 2 4 1 45058.69 45242.29 424.10 o 4 4 1 5490.64 7267.03 174.45 o 6 4 1 82968.98 94529.20 742.82 o 8 4 1 70521.75 72630.21 607.07 o 10 4 1 30184.42 29393.21 649.49 o 12 4 1 625.64 688.13 86.49 o 14 4 1 234.34 237.04 103.10 o 16 4 1 344.67 204.33 102.18 o 18 4 1 7457.26 7888.79 464.90 o 20 4 1 24264.11 22331.55 602.96 o 22 4 1 1716.19 2128.24 943.11 o 24 4 1 1371.20 1367.17 292.69 o 26 4 1 0.97 101.77 137.77 o 28 4 1 1501.63 1879.46 340.16 o -29 5 1 710.79 1049.73 244.50 o -27 5 1 3120.82 3220.80 483.77 o -25 5 1 6595.66 5728.72 627.78 o -23 5 1 808.51 681.97 132.23 o -21 5 1 1378.05 1813.41 242.53 o -19 5 1 45.31 89.42 73.80 o -17 5 1 3429.14 3342.72 256.75 o -15 5 1 574.99 775.66 171.79 o -13 5 1 25100.48 22977.73 421.24 o -11 5 1 5667.35 6345.15 179.84 o -9 5 1 34869.91 34035.83 638.74 o -7 5 1 10662.65 11615.67 220.11 o -5 5 1 115.92 62.76 23.91 o -3 5 1 46326.23 42716.02 400.79 o -1 5 1 78869.07 96655.05 933.81 o 1 5 1 82806.06 84274.49 596.34 o 3 5 1 1666.23 1902.93 74.45 o 5 5 1 8607.82 7658.60 149.59 o 7 5 1 790.43 772.18 90.85 o 9 5 1 47418.50 50958.04 566.71 o 11 5 1 1837.82 2759.26 260.40 o 13 5 1 33874.09 34358.12 771.49 o 15 5 1 6469.32 5493.70 369.77 o 17 5 1 178.09 214.88 93.91 o 19 5 1 1373.84 1546.53 192.60 o 21 5 1 5441.54 5316.06 351.14 o 23 5 1 3486.91 3227.94 474.40 o 25 5 1 74.92 110.42 141.31 o 27 5 1 4169.71 3971.12 722.59 o 29 5 1 176.85 150.95 163.11 o -30 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