#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237357.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_2237357_Fobs loop_ _publ_author_name 'Royappa, Andrew D.' 'Golen, James A.' 'Rheingold, Arnold L.' 'Royappa, A. Timothy' _publ_section_title ; \m-Oxalato-bis[bis(triphenylphosphine)copper(I)] dichloromethane disolvate ; _journal_coeditor_code LH5575 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m126 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.255 _cell_angle_gamma 90.000 _cell_length_a 13.4735 _cell_length_b 14.7294 _cell_length_c 18.2282 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7985 _[local]_cod_data_source_file lh5575Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UWF03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3834.44 3649.74 130.08 o 3 0 0 17694.08 18903.59 671.43 o 4 0 0 272.20 274.61 14.28 o 5 0 0 15481.24 15002.50 534.12 o 6 0 0 3738.45 3572.18 130.06 o 7 0 0 9904.25 10227.35 365.92 o 8 0 0 4784.74 4607.85 168.12 o 9 0 0 2122.82 1936.13 91.98 o 10 0 0 816.21 888.22 72.47 o 11 0 0 1020.13 1153.94 89.19 o 13 0 0 255.71 247.14 61.32 o 14 0 0 1925.93 1722.55 143.08 o 15 0 0 3746.37 4192.10 258.29 o 2 1 0 1245.23 1256.42 132.86 o 3 1 0 46.44 46.91 4.39 o 4 1 0 1713.26 1608.74 49.33 o 5 1 0 137.04 127.19 8.75 o 6 1 0 4140.38 3930.12 117.29 o 7 1 0 7038.49 6742.30 199.18 o 8 1 0 1464.71 1479.99 49.65 o 9 1 0 1585.07 1561.67 55.81 o 10 1 0 207.39 187.55 23.68 o 11 1 0 380.00 401.36 38.98 o 12 1 0 6.43 19.26 11.09 o 13 1 0 1385.84 1465.03 84.68 o 14 1 0 366.36 412.64 111.49 o 15 1 0 26.50 -26.23 56.45 o 0 2 0 279.86 384.53 17.65 o 1 2 0 5109.97 4966.96 254.57 o 2 2 0 40251.08 41939.54 2105.34 o 3 2 0 13069.07 14189.29 505.87 o 4 2 0 191.36 226.63 14.03 o 5 2 0 13.07 19.06 6.18 o 6 2 0 1007.42 1107.99 36.99 o 7 2 0 2991.99 3061.93 94.02 o 8 2 0 73.66 125.91 14.14 o 9 2 0 177.56 193.26 20.58 o 10 2 0 796.34 772.20 39.61 o 11 2 0 2945.06 2871.12 115.27 o 12 2 0 578.22 586.54 33.12 o 13 2 0 653.44 727.63 55.00 o 14 2 0 294.49 196.82 49.46 o 15 2 0 193.26 150.51 81.76 o 1 3 0 23820.39 25525.31 905.96 o 2 3 0 73.94 79.90 13.01 o 3 3 0 9170.62 9655.91 922.60 o 4 3 0 1841.67 2110.63 122.64 o 5 3 0 3007.49 3630.83 134.67 o 6 3 0 10325.04 10700.17 313.61 o 7 3 0 7297.30 7223.39 213.83 o 8 3 0 2071.65 1814.87 60.25 o 9 3 0 4384.72 4487.56 136.91 o 10 3 0 154.20 156.44 24.74 o 11 3 0 3242.27 3351.32 120.68 o 12 3 0 2132.90 2144.06 77.81 o 13 3 0 1851.30 1899.80 75.99 o 14 3 0 3606.25 3769.81 175.08 o 15 3 0 283.37 335.49 79.90 o 0 4 0 10993.73 10664.66 379.73 o 1 4 0 4083.07 4146.32 93.90 o 2 4 0 44394.67 44272.25 3567.74 o 3 4 0 1872.86 2273.64 86.72 o 4 4 0 2498.40 2251.21 86.72 o 5 4 0 5245.25 4753.97 174.75 o 6 4 0 453.57 575.11 35.48 o 7 4 0 8926.60 9085.32 267.10 o 8 4 0 8929.89 9005.64 266.03 o 9 4 0 283.28 262.42 24.19 o 10 4 0 124.11 147.34 30.66 o 11 4 0 295.09 265.44 25.74 o 12 4 0 1656.62 1602.07 80.08 o 13 4 0 3027.79 2890.11 103.43 o 14 4 0 44.26 73.62 54.04 o 15 4 0 216.58 265.17 63.18 o 1 5 0 10330.13 11504.71 289.18 o 2 5 0 34.31 64.31 8.12 o 3 5 0 3808.13 4613.91 239.71 o 4 5 0 416.51 468.41 30.66 o 5 5 0 5128.90 5574.58 204.98 o 6 5 0 8427.59 8362.17 304.84 o 7 5 0 3201.47 3296.31 133.79 o 8 5 0 24.10 25.34 10.03 o 9 5 0 5877.56 5964.01 180.50 o 10 5 0 2418.94 2318.47 79.59 o 11 5 0 1096.05 1104.14 50.69 o 12 5 0 237.02 258.72 30.40 o 13 5 0 5.54 -32.00 32.00 o 14 5 0 1263.68 1299.09 66.40 o 15 5 0 1771.13 2007.51 197.90 o 0 6 0 6813.74 7204.81 320.54 o 1 6 0 28.95 42.31 6.25 o 2 6 0 48.26 31.79 8.66 o 3 6 0 3624.89 3545.09 130.00 o 4 6 0 1461.95 1481.71 109.63 o 5 6 0 4268.11 4253.42 226.70 o 6 6 0 1194.63 1272.79 83.62 o 7 6 0 58.79 75.99 24.86 o 8 6 0 2669.83 2762.06 87.14 o 9 6 0 340.88 339.80 23.12 o 10 6 0 797.25 770.04 36.51 o 11 6 0 1505.35 1408.09 79.17 o 12 6 0 266.35 275.20 38.50 o 13 6 0 828.50 758.50 46.46 o 14 6 0 201.26 237.44 57.03 o 15 6 0 40.53 76.19 118.92 o 1 7 0 5140.48 5507.50 140.75 o 2 7 0 324.94 196.31 22.93 o 3 7 0 2908.62 3133.10 116.85 o 4 7 0 6306.59 6854.90 226.88 o 5 7 0 1125.02 996.90 49.26 o 6 7 0 1669.97 1670.52 107.78 o 7 7 0 157.31 139.61 28.23 o 8 7 0 1472.66 1460.63 74.89 o 9 7 0 273.61 243.10 19.78 o 10 7 0 123.35 152.42 19.55 o 11 7 0 419.29 433.98 69.68 o 12 7 0 179.59 168.85 34.54 o 13 7 0 737.09 735.88 67.44 o 14 7 0 452.59 433.27 59.20 o 0 8 0 5976.46 5725.21 208.26 o 1 8 0 3422.23 3293.02 86.38 o 2 8 0 333.59 337.32 21.23 o 3 8 0 9720.80 9490.10 279.64 o 4 8 0 14.31 48.93 29.73 o 5 8 0 2075.19 2158.00 70.34 o 6 8 0 3545.79 3666.65 143.87 o 7 8 0 1874.57 1700.25 117.07 o 8 8 0 3949.85 4063.85 162.27 o 9 8 0 71.17 79.87 38.74 o 10 8 0 3097.29 2948.07 100.07 o 11 8 0 451.65 416.23 33.45 o 12 8 0 935.42 1004.01 102.19 o 13 8 0 1755.49 1812.82 97.92 o 14 8 0 117.83 102.58 166.31 o 1 9 0 5231.08 5163.65 133.53 o 2 9 0 6919.20 7005.79 208.47 o 3 9 0 919.71 905.01 37.71 o 4 9 0 84.36 88.10 16.24 o 5 9 0 1318.45 1323.60 49.50 o 6 9 0 611.15 555.07 43.67 o 7 9 0 2723.20 2914.34 123.49 o 8 9 0 26.76 -18.58 53.89 o 9 9 0 1697.77 1725.40 95.25 o 10 9 0 3082.11 3134.46 119.64 o 11 9 0 7.10 22.30 49.24 o 12 9 0 0.48 -11.17 63.07 o 13 9 0 27.47 32.02 88.57 o 0 10 0 207.10 205.36 20.53 o 1 10 0 1167.17 998.58 33.37 o 2 10 0 3180.65 3090.70 97.58 o 3 10 0 2755.10 2654.49 108.41 o 4 10 0 6252.73 6930.99 288.95 o 5 10 0 2.66 -7.68 15.57 o 6 10 0 110.24 130.49 17.42 o 7 10 0 528.47 541.03 30.31 o 8 10 0 303.26 365.96 26.30 o 9 10 0 799.06 780.66 44.60 o 10 10 0 504.98 405.79 28.10 o 11 10 0 569.44 527.93 37.53 o 12 10 0 268.97 201.06 30.49 o 13 10 0 93.68 327.04 120.78 o 1 11 0 1.59 -0.47 10.54 o 2 11 0 67.85 31.82 18.93 o 3 11 0 71.45 59.65 30.70 o 4 11 0 74.28 61.53 20.79 o 5 11 0 931.17 954.08 52.16 o 6 11 0 634.19 662.28 68.07 o 7 11 0 430.55 401.44 28.79 o 8 11 0 9.85 -2.76 20.02 o 9 11 0 143.86 152.49 23.57 o 10 11 0 159.81 146.14 35.31 o 11 11 0 75.18 14.53 16.91 o 12 11 0 151.49 148.00 23.59 o 0 12 0 759.90 795.31 66.90 o 1 12 0 2609.68 2601.91 68.61 o 2 12 0 674.07 693.34 35.19 o 3 12 0 8674.97 8859.18 264.59 o 4 12 0 3579.00 3543.49 190.55 o 5 12 0 20.40 78.04 50.17 o 6 12 0 1009.62 1008.24 48.37 o 7 12 0 272.65 264.11 30.60 o 8 12 0 1240.22 1180.10 55.16 o 9 12 0 244.48 241.83 30.49 o 10 12 0 0.47 -36.45 36.45 o 11 12 0 3.77 57.42 58.20 o 12 12 0 6.14 76.19 135.65 o 1 13 0 2218.04 2045.54 140.29 o 2 13 0 8954.89 8924.21 268.54 o 3 13 0 357.30 396.66 32.19 o 4 13 0 178.06 133.06 28.43 o 5 13 0 193.00 148.04 53.89 o 6 13 0 2624.20 2574.32 110.10 o 7 13 0 706.67 791.09 50.29 o 8 13 0 282.16 266.46 34.39 o 9 13 0 1663.05 1760.24 100.17 o 10 13 0 1385.36 1454.80 71.47 o 11 13 0 19.31 114.21 104.99 o 0 14 0 6440.64 6869.67 239.12 o 1 14 0 1068.05 1031.24 49.92 o 2 14 0 434.71 421.87 35.85 o 3 14 0 97.50 52.78 33.90 o 4 14 0 1219.17 1286.65 61.63 o 5 14 0 3777.25 3830.58 130.32 o 6 14 0 185.89 175.09 39.11 o 7 14 0 10.31 -9.70 35.97 o 8 14 0 147.51 179.98 67.07 o 9 14 0 484.10 561.34 49.02 o 10 14 0 0.83 9.29 44.60 o 1 15 0 299.76 360.92 35.85 o 2 15 0 65.64 50.44 34.64 o 3 15 0 292.74 328.24 52.16 o 4 15 0 324.62 366.96 53.62 o 5 15 0 265.05 349.81 43.62 o 6 15 0 1.05 -40.17 44.99 o 7 15 0 101.27 62.06 43.89 o 8 15 0 200.48 214.43 51.18 o 9 15 0 436.99 314.04 63.18 o 0 16 0 1655.99 1702.24 88.88 o 1 16 0 1514.59 1522.51 66.25 o 2 16 0 8.33 -5.48 47.09 o 3 16 0 470.52 387.34 47.00 o 4 16 0 38.68 88.35 46.23 o 5 16 0 2.46 13.86 56.74 o 6 16 0 483.59 548.17 79.90 o 7 16 0 462.77 612.56 66.68 o 1 17 0 176.99 178.98 31.42 o 2 17 0 492.62 529.83 52.91 o 3 17 0 122.69 156.54 93.62 o 4 17 0 976.85 959.72 75.47 o 5 17 0 683.11 849.46 108.70 o 6 17 0 1119.75 1119.75 86.60 o 0 18 0 1437.34 1401.08 148.66 o 1 18 0 171.86 172.17 83.97 o 2 18 0 1029.23 1218.74 245.28 o 3 18 0 3.67 -64.72 64.72 o -16 1 1 3.73 21.90 176.53 o -15 1 1 697.81 608.02 66.86 o -14 1 1 39.75 75.09 46.30 o -13 1 1 1764.53 2118.35 141.22 o -12 1 1 1257.01 1389.00 63.58 o -11 1 1 10.95 15.31 16.04 o -10 1 1 5.57 27.61 22.74 o -9 1 1 2600.82 2578.76 81.48 o -8 1 1 14009.53 14368.71 419.83 o -7 1 1 1536.77 1505.70 48.96 o -6 1 1 1950.61 1903.92 50.58 o -5 1 1 4745.24 4617.82 117.75 o -4 1 1 6889.53 6755.48 198.21 o -3 1 1 9680.70 10611.58 266.88 o -2 1 1 3846.66 4106.66 147.61 o 1 1 1 1403.81 1445.68 74.33 o 2 1 1 42.62 68.97 17.65 o 3 1 1 2734.98 2673.56 79.38 o 4 1 1 1849.69 1725.30 58.92 o 5 1 1 5764.50 5719.97 168.43 o 6 1 1 978.47 1076.51 36.44 o 7 1 1 12597.50 12779.13 373.70 o 8 1 1 281.02 192.19 15.44 o 9 1 1 1717.08 1701.86 57.45 o 10 1 1 301.48 314.50 20.46 o 11 1 1 7296.16 7096.49 183.19 o 12 1 1 2545.58 2772.26 118.23 o 13 1 1 267.71 264.36 45.20 o 14 1 1 10.96 26.61 49.15 o 15 1 1 75.78 82.94 81.76 o -16 2 1 38.08 64.19 71.70 o -15 2 1 951.62 986.88 75.34 o -14 2 1 2786.62 2857.37 100.56 o -13 2 1 2406.09 2375.61 84.77 o -12 2 1 5158.37 5156.12 158.66 o -11 2 1 9290.23 9736.13 290.62 o -10 2 1 40.61 42.90 25.09 o -9 2 1 2498.81 2474.97 112.96 o -8 2 1 46.48 35.47 12.16 o -7 2 1 14651.06 14356.84 418.76 o -6 2 1 12194.70 11873.46 346.88 o -5 2 1 6358.96 6814.65 200.25 o -4 2 1 13476.05 14455.46 420.90 o -3 2 1 2387.60 2389.74 195.11 o -2 2 1 23104.44 25011.75 889.54 o -1 2 1 1577.34 1558.61 47.55 o 0 2 1 5065.05 5317.67 134.02 o 1 2 1 1022.35 943.96 52.03 o 2 2 1 32720.91 37162.70 1347.19 o 3 2 1 18548.21 18799.47 1256.14 o 4 2 1 5177.67 5574.55 140.74 o 5 2 1 13237.45 13686.88 398.73 o 6 2 1 4639.86 4677.09 139.09 o 7 2 1 1228.64 1265.76 43.46 o 8 2 1 1081.00 962.61 37.34 o 9 2 1 4683.82 4449.15 135.15 o 10 2 1 2704.16 2707.77 112.03 o 11 2 1 1167.61 1168.60 49.74 o 12 2 1 2259.23 2473.17 85.40 o 13 2 1 1575.59 1577.99 56.54 o 14 2 1 314.78 333.79 53.44 o 15 2 1 0.35 31.57 93.84 o -15 3 1 158.30 150.31 58.04 o -14 3 1 68.12 72.67 36.61 o -13 3 1 1409.11 1450.93 64.58 o -12 3 1 1077.13 968.73 47.53 o -11 3 1 0.82 -26.34 26.34 o -10 3 1 8.18 -4.58 17.97 o -9 3 1 4029.42 4070.45 126.78 o -8 3 1 4682.52 4853.48 145.87 o -7 3 1 3875.27 3925.32 118.33 o -6 3 1 3359.67 3928.72 117.25 o -5 3 1 6986.68 7239.46 212.75 o -4 3 1 21560.52 21921.62 781.80 o -3 3 1 4593.49 4942.81 252.72 o -2 3 1 6710.92 7725.71 323.33 o -1 3 1 2316.24 2351.08 60.38 o 0 3 1 69.26 46.04 3.90 o 1 3 1 40156.16 43713.43 1266.30 o 2 3 1 2684.88 2444.19 90.66 o 3 3 1 860.84 815.94 49.24 o 4 3 1 4191.08 4339.21 158.99 o 5 3 1 10.94 14.87 13.14 o 6 3 1 16.27 15.79 6.67 o 7 3 1 1153.86 948.22 35.55 o 8 3 1 5041.10 4977.96 152.45 o 9 3 1 1587.04 1583.23 56.25 o 10 3 1 2794.87 2725.57 111.59 o 11 3 1 4513.41 4498.29 140.48 o 12 3 1 2365.00 2333.02 84.25 o 13 3 1 395.45 422.83 46.19 o 14 3 1 194.11 185.39 24.78 o 15 3 1 1428.67 1378.30 89.14 o -15 4 1 1712.05 1570.16 91.46 o -14 4 1 8.20 11.43 34.86 o -13 4 1 1.91 7.49 30.54 o -12 4 1 797.80 774.11 51.94 o -11 4 1 573.13 541.64 31.49 o -10 4 1 3519.81 3460.51 109.61 o -9 4 1 32.27 61.83 15.64 o -8 4 1 481.69 407.80 22.07 o -7 4 1 7630.47 7732.05 228.48 o -6 4 1 3316.25 3523.01 106.48 o -5 4 1 6260.33 6450.03 235.20 o -4 4 1 845.36 804.60 52.03 o -3 4 1 12212.77 13376.22 478.93 o -2 4 1 17752.97 18384.68 654.34 o -1 4 1 18.42 22.33 4.84 o 0 4 1 1350.65 1198.50 36.82 o 1 4 1 5495.99 5814.77 208.26 o 2 4 1 664.58 724.70 46.45 o 3 4 1 430.46 388.36 33.45 o 4 4 1 6241.33 6710.86 666.16 o 5 4 1 1560.63 1843.62 74.23 o 6 4 1 117.22 181.32 49.24 o 7 4 1 300.93 258.30 15.64 o 8 4 1 845.46 786.37 34.27 o 9 4 1 290.27 247.94 19.84 o 10 4 1 435.59 445.77 35.31 o 11 4 1 84.30 61.14 23.25 o 12 4 1 571.95 470.85 34.59 o 13 4 1 192.41 190.26 46.16 o 14 4 1 648.28 549.24 49.15 o 15 4 1 978.86 1018.76 110.56 o -15 5 1 2679.95 2559.13 125.44 o -14 5 1 252.50 318.41 57.09 o -13 5 1 1541.45 1682.14 73.65 o -12 5 1 343.69 331.30 30.98 o -11 5 1 22.34 38.42 24.57 o -10 5 1 138.67 146.76 20.19 o -9 5 1 64.12 51.52 21.14 o -8 5 1 1412.83 1477.27 51.12 o -7 5 1 335.58 320.87 16.56 o -6 5 1 2295.93 2506.49 208.12 o -5 5 1 6399.64 6163.64 319.61 o -4 5 1 3018.97 3215.09 120.88 o -3 5 1 1141.99 1243.87 49.24 o -2 5 1 2807.54 3046.65 91.53 o -1 5 1 1848.75 1916.91 50.63 o 0 5 1 7960.39 7862.83 199.06 o 1 5 1 959.29 951.24 31.42 o 2 5 1 8977.42 9009.55 262.83 o 3 5 1 76.51 90.97 26.01 o 4 5 1 917.19 865.92 57.60 o 5 5 1 5009.12 5139.41 313.11 o 6 5 1 407.77 429.17 29.54 o 7 5 1 5077.75 4811.20 279.66 o 8 5 1 56.24 34.55 20.33 o 9 5 1 688.74 678.49 45.32 o 10 5 1 260.11 209.34 39.71 o 11 5 1 43.88 30.23 23.57 o 12 5 1 24.64 25.95 27.45 o 13 5 1 1135.18 1067.49 53.11 o 14 5 1 165.05 153.00 41.05 o 15 5 1 79.71 19.33 59.04 o -15 6 1 8.44 -6.04 47.44 o -14 6 1 1012.33 1031.03 57.62 o -13 6 1 3.11 28.66 40.04 o -12 6 1 321.80 332.79 32.77 o -11 6 1 403.61 428.52 33.46 o -10 6 1 599.21 648.15 34.03 o -9 6 1 120.35 122.44 30.86 o -8 6 1 47.38 61.10 10.37 o -7 6 1 887.37 762.72 80.83 o -6 6 1 593.38 466.56 32.17 o -5 6 1 1086.21 1077.20 51.19 o -4 6 1 18333.90 19645.75 572.52 o -3 6 1 7366.17 7262.23 261.47 o -2 6 1 2997.50 2587.63 98.74 o -1 6 1 1083.52 1002.46 29.00 o 0 6 1 1657.67 1483.72 40.86 o 1 6 1 19745.86 19395.25 564.31 o 2 6 1 4407.12 4049.56 147.09 o 3 6 1 1025.05 1220.84 74.33 o 4 6 1 405.47 267.71 23.54 o 5 6 1 10517.37 10870.71 393.52 o 6 6 1 1766.58 1511.26 76.19 o 7 6 1 2038.49 1913.15 156.09 o 8 6 1 721.90 726.49 45.32 o 9 6 1 694.25 762.02 33.80 o 10 6 1 1654.76 1682.44 63.11 o 11 6 1 257.84 322.47 33.08 o 12 6 1 2022.90 1937.00 78.36 o 13 6 1 1070.11 984.05 53.30 o 14 6 1 302.66 354.35 46.49 o -14 7 1 9.44 -42.79 46.00 o -13 7 1 81.18 54.27 35.52 o -12 7 1 2796.28 2889.56 101.25 o -11 7 1 323.10 313.08 27.16 o -10 7 1 3140.24 3201.04 105.82 o -9 7 1 280.82 281.29 19.33 o -8 7 1 1445.14 1332.33 100.34 o -7 7 1 159.86 116.39 26.91 o -6 7 1 558.72 483.11 34.16 o -5 7 1 6696.14 6598.41 196.26 o -4 7 1 5121.21 5060.69 184.52 o -3 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