#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:33:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012029.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_2012029_Fobs loop_ _publ_author_name 'Davison, Jo C.' 'Foreman, Mark R. St J.' 'Howie, R. Alan' 'Plater, M. John' 'Skakle, Janet M. S.' _publ_section_title ; A new polymorph, form C, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 690 _journal_page_last 693 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'I 2y' _symmetry_space_group_name_H-M 'I 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.983 _cell_angle_gamma 90.000 _cell_length_a 12.4551 _cell_length_b 7.9901 _cell_length_c 13.0350 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file gg1036C150sup2.hkl _cod_data_source_block C(150) #BEGIN Tags that were not found in dictionaries: _shelx_title ' C26H24Cl2NiP2 (Z=2, I2, 150K Soton data)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.58 _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+1/2' '-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 5 -7 0 995.59 954.49 58.35 o 7 -7 0 18.80 9.12 71.59 o 9 -7 0 27.64 140.76 88.68 o 11 -7 0 117.84 161.56 107.70 o 4 -6 0 145.53 147.70 20.29 o 6 -6 0 151.17 144.50 27.11 o 8 -6 0 1406.03 1348.80 96.21 o 10 -6 0 408.59 452.96 71.84 o 12 -6 0 9.70 -68.85 93.03 o 3 -5 0 78.66 80.65 12.77 o 5 -5 0 479.55 413.05 48.67 o 7 -5 0 2681.00 2693.19 223.01 o 9 -5 0 992.25 829.01 98.11 o 11 -5 0 36.99 61.26 64.73 o 13 -5 0 20.50 87.23 121.57 o 2 -4 0 70.15 70.89 9.05 o 4 -4 0 282.52 228.04 19.16 o 6 -4 0 1315.57 1196.30 62.65 o 8 -4 0 1646.63 1576.95 89.06 o 10 -4 0 589.14 617.43 62.10 o 12 -4 0 106.97 94.00 85.45 o 14 -4 0 121.05 170.10 146.24 o 1 -3 0 90.02 105.69 33.38 o 3 -3 0 5495.73 5654.33 209.84 o 5 -3 0 10378.52 10809.30 385.84 o 7 -3 0 189.56 199.55 24.48 o 9 -3 0 22.49 -25.73 28.33 o 11 -3 0 439.12 505.66 63.49 o 13 -3 0 505.93 589.47 119.31 o 0 -2 0 17094.55 17231.08 625.10 o 2 -2 0 11412.25 11508.45 395.79 o 4 -2 0 10571.18 10951.49 489.16 o 6 -2 0 2293.99 2385.87 113.41 o 8 -2 0 456.04 415.22 68.12 o 10 -2 0 198.19 218.19 112.62 o 12 -2 0 1044.64 1195.70 136.89 o 14 -2 0 149.94 318.92 108.19 o 1 -1 0 3237.05 3219.24 189.69 o 3 -1 0 1593.81 1772.38 90.30 o 5 -1 0 6.82 2.50 22.09 o 7 -1 0 2444.74 2585.00 166.07 o 9 -1 0 1248.90 1330.32 83.52 o 11 -1 0 119.11 167.90 44.41 o 13 -1 0 31.97 35.47 89.32 o 15 -1 0 92.11 112.22 118.99 o 2 0 0 3406.58 3255.62 185.22 o 4 0 0 893.98 993.57 59.07 o 6 0 0 8.02 30.66 26.85 o 8 0 0 4159.45 4430.95 259.42 o 10 0 0 191.59 259.38 42.49 o 12 0 0 386.76 335.20 79.33 o 14 0 0 9.30 -31.76 90.29 o 1 1 0 2952.57 2986.27 96.54 o 3 1 0 1691.01 1813.46 75.70 o 5 1 0 30.33 67.44 26.36 o 7 1 0 2539.84 2840.73 201.14 o 9 1 0 1216.32 1339.03 91.90 o 11 1 0 110.72 130.45 47.02 o 13 1 0 48.76 -66.91 76.91 o 15 1 0 81.15 71.43 94.64 o 0 2 0 16749.06 15515.41 829.54 o 2 2 0 11041.53 10822.16 326.99 o 4 2 0 10605.54 10335.74 310.68 o 6 2 0 2337.96 2515.44 99.33 o 8 2 0 477.35 458.02 51.75 o 10 2 0 256.29 244.90 39.85 o 12 2 0 1043.28 1092.67 124.31 o 14 2 0 171.58 240.88 88.03 o 1 3 0 126.86 110.34 8.15 o 3 3 0 5205.26 5208.49 206.30 o 5 3 0 10401.08 10189.77 280.98 o 7 3 0 255.74 277.35 25.94 o 9 3 0 41.88 46.93 21.37 o 11 3 0 441.05 583.51 64.88 o 13 3 0 497.50 539.97 109.96 o 0 4 0 210.58 149.10 40.39 o 2 4 0 115.84 90.77 12.33 o 4 4 0 216.85 210.04 31.15 o 6 4 0 1195.28 1162.30 45.04 o 8 4 0 1740.74 1778.19 90.55 o 10 4 0 579.54 614.50 46.47 o 12 4 0 113.66 106.57 78.36 o 14 4 0 103.85 246.36 99.96 o 1 5 0 6105.85 6153.91 195.94 o 3 5 0 132.96 129.23 19.34 o 5 5 0 526.93 455.92 37.77 o 7 5 0 2576.18 2748.89 102.92 o 9 5 0 967.61 783.67 99.51 o 11 5 0 48.68 39.28 42.93 o 13 5 0 21.51 6.77 109.32 o 0 6 0 3278.15 3575.72 186.30 o 2 6 0 349.24 322.68 31.99 o 4 6 0 202.20 226.68 17.69 o 6 6 0 191.15 158.10 30.65 o 8 6 0 1312.53 1355.76 63.93 o 10 6 0 384.46 303.41 51.78 o 12 6 0 9.20 -61.12 61.12 o 1 7 0 226.30 273.58 30.51 o 3 7 0 932.59 982.63 87.05 o 5 7 0 955.43 846.87 80.99 o 7 7 0 40.17 16.20 28.67 o 9 7 0 12.90 30.17 40.12 o 11 7 0 99.89 73.17 76.40 o 0 8 0 361.77 434.23 57.92 o 2 8 0 611.28 685.85 84.55 o 4 8 0 1839.24 2111.67 123.59 o 6 8 0 381.40 648.11 80.11 o 8 8 0 258.25 168.00 94.16 o 1 9 0 47.19 84.74 44.89 o 3 9 0 262.47 311.15 69.47 o 5 9 0 256.96 382.85 67.27 o 7 9 0 23.23 58.20 71.30 o 0 10 0 1051.21 1658.96 147.85 o 2 10 0 150.71 210.18 69.78 o 4 10 0 106.23 -26.40 89.03 o -7 -8 1 43.00 45.63 64.98 o -5 -8 1 974.28 942.40 92.23 o -10 -7 1 92.09 83.36 102.54 o -8 -7 1 77.91 131.48 49.18 o -6 -7 1 194.55 186.51 31.54 o -4 -7 1 910.79 1029.95 105.28 o 4 -7 1 1293.38 1310.92 56.24 o 6 -7 1 900.64 871.71 91.10 o 8 -7 1 64.62 38.21 76.42 o 10 -7 1 29.09 8.71 86.74 o -11 -6 1 1.26 -29.08 65.26 o -9 -6 1 985.37 927.05 77.37 o -7 -6 1 1027.02 917.44 59.30 o -5 -6 1 8.97 1.24 24.14 o -3 -6 1 2.29 -22.57 24.35 o 3 -6 1 8.03 16.74 11.93 o 5 -6 1 334.98 292.18 32.68 o 7 -6 1 911.41 821.38 106.01 o 9 -6 1 437.56 361.55 57.85 o 11 -6 1 59.62 103.35 113.67 o -12 -5 1 56.78 54.98 79.00 o -10 -5 1 183.80 133.91 51.36 o -8 -5 1 2715.96 2477.16 279.90 o -6 -5 1 1033.88 901.20 99.24 o -4 -5 1 64.53 31.43 20.22 o -2 -5 1 927.12 763.27 70.78 o 0 -5 1 8099.85 8706.58 554.48 o 2 -5 1 1715.05 1687.81 66.48 o 4 -5 1 498.95 411.32 64.98 o 6 -5 1 640.42 519.99 59.32 o 8 -5 1 1812.07 1597.94 136.97 o 10 -5 1 641.01 555.91 71.18 o 12 -5 1 21.02 11.93 89.00 o -13 -4 1 61.43 70.14 87.23 o -11 -4 1 281.93 425.05 96.66 o -9 -4 1 160.63 118.13 33.29 o -7 -4 1 713.04 648.94 68.26 o -5 -4 1 1845.10 1747.67 91.45 o -3 -4 1 844.54 772.07 32.79 o -1 -4 1 2957.00 2943.94 147.37 o 1 -4 1 1255.98 1265.90 47.29 o 3 -4 1 1564.31 1506.80 68.33 o 5 -4 1 453.17 385.84 29.88 o 7 -4 1 450.06 378.95 35.13 o 9 -4 1 382.79 351.04 40.27 o 11 -4 1 200.78 163.31 66.51 o 13 -4 1 84.14 178.48 127.53 o -14 -3 1 188.77 336.49 129.31 o -12 -3 1 584.41 694.43 108.19 o -10 -3 1 302.23 253.13 55.49 o -8 -3 1 549.96 581.11 55.80 o -6 -3 1 1088.60 956.46 49.43 o -4 -3 1 16743.59 17200.02 677.10 o -2 -3 1 8308.91 8157.44 251.87 o 0 -3 1 2725.10 2677.81 116.27 o 2 -3 1 210.88 183.29 12.03 o 4 -3 1 4009.13 3947.85 140.60 o 6 -3 1 3185.44 3292.28 138.27 o 8 -3 1 800.62 728.02 47.02 o 10 -3 1 289.66 268.35 40.22 o 12 -3 1 621.44 607.36 102.22 o 14 -3 1 259.04 278.77 121.73 o -15 -2 1 25.81 134.95 116.41 o -13 -2 1 373.75 508.53 88.68 o -11 -2 1 916.97 1002.82 79.24 o -9 -2 1 219.01 222.81 37.80 o -7 -2 1 194.30 224.91 26.68 o -5 -2 1 3487.64 3687.37 222.35 o -3 -2 1 9806.73 10044.66 401.08 o -1 -2 1 324.06 360.03 11.14 o 1 -2 1 8028.62 7712.23 219.06 o 3 -2 1 5762.05 5818.12 246.87 o 5 -2 1 6886.43 7457.42 263.78 o 7 -2 1 46.07 61.11 24.05 o 9 -2 1 130.46 152.57 43.05 o 11 -2 1 130.85 129.24 59.49 o 13 -2 1 671.27 733.29 121.89 o -14 -1 1 50.27 21.93 77.71 o -12 -1 1 212.50 200.90 64.65 o -10 -1 1 338.91 321.01 51.43 o -8 -1 1 1505.23 1533.56 82.28 o -6 -1 1 2490.07 2693.30 131.33 o -4 -1 1 1402.86 1509.11 85.77 o -2 -1 1 11347.30 11280.93 566.38 o 0 -1 1 16618.48 16313.37 713.51 o 2 -1 1 11855.21 11477.93 519.27 o 4 -1 1 2669.94 2942.83 109.16 o 6 -1 1 1650.96 1723.34 65.25 o 8 -1 1 2420.82 2644.32 144.76 o 10 -1 1 573.39 594.97 59.62 o 12 -1 1 6.00 40.47 58.85 o 14 -1 1 120.15 60.30 95.45 o -15 0 1 163.47 445.16 125.76 o -13 0 1 1.65 103.03 82.71 o -11 0 1 5.17 -27.49 33.01 o -9 0 1 5223.43 5822.64 379.38 o -7 0 1 2295.28 2368.30 113.83 o -5 0 1 642.51 724.51 38.97 o -3 0 1 268.77 323.05 21.73 o 3 0 1 160.96 164.94 16.47 o 5 0 1 2144.43 2346.91 91.83 o 7 0 1 2402.04 2616.64 125.22 o 9 0 1 2854.03 3429.97 304.81 o 11 0 1 175.38 172.99 47.51 o 13 0 1 435.58 372.61 88.68 o -14 1 1 54.88 -10.00 63.53 o -12 1 1 184.86 195.74 67.56 o -10 1 1 388.36 388.05 84.89 o -8 1 1 1475.60 1536.73 77.00 o -6 1 1 2761.45 2979.23 127.34 o -4 1 1 1215.62 1326.36 74.09 o -2 1 1 12269.07 11432.14 550.82 o 0 1 1 15929.20 13091.17 1382.28 o 2 1 1 11178.08 10920.46 500.72 o 4 1 1 2576.48 2744.21 147.43 o 6 1 1 1649.71 1890.27 100.08 o 8 1 1 2418.79 2594.78 135.60 o 10 1 1 501.37 555.33 56.65 o 12 1 1 13.85 -49.98 51.76 o 14 1 1 148.69 58.20 101.25 o -15 2 1 26.10 -46.43 91.42 o -13 2 1 382.23 491.60 80.62 o -11 2 1 841.92 990.54 77.60 o -9 2 1 162.93 222.76 24.24 o -7 2 1 198.13 205.19 20.49 o -5 2 1 3546.16 3637.62 141.51 o -3 2 1 10116.66 10312.97 372.92 o -1 2 1 440.03 446.67 14.93 o 1 2 1 8608.79 8455.15 274.73 o 3 2 1 5401.39 5460.93 197.33 o 5 2 1 6979.33 7183.07 257.47 o 7 2 1 34.36 24.38 9.69 o 9 2 1 92.59 84.25 32.31 o 11 2 1 130.22 254.36 85.94 o 13 2 1 691.96 922.41 130.11 o -14 3 1 178.65 192.83 103.19 o -12 3 1 573.07 745.22 92.55 o -10 3 1 302.34 292.10 31.77 o -8 3 1 624.04 692.89 54.21 o -6 3 1 1153.61 1129.20 38.10 o -4 3 1 17068.15 17335.87 536.55 o -2 3 1 8077.97 8350.89 239.35 o 0 3 1 2608.72 2459.70 100.52 o 2 3 1 218.50 185.74 16.72 o 4 3 1 3810.14 3702.72 136.16 o 6 3 1 3001.31 2829.21 124.39 o 8 3 1 804.20 731.04 43.84 o 10 3 1 355.82 337.99 59.58 o 12 3 1 610.53 620.75 101.58 o 14 3 1 254.79 325.04 134.47 o -13 4 1 46.51 73.36 74.97 o -11 4 1 328.47 309.12 40.89 o -9 4 1 145.89 184.77 37.58 o -7 4 1 677.92 668.74 53.19 o -5 4 1 1840.88 1793.18 64.14 o -3 4 1 766.88 722.40 45.91 o -1 4 1 3228.90 3029.49 89.06 o 1 4 1 1192.46 1177.73 56.72 o 3 4 1 1725.61 1759.68 62.59 o 5 4 1 350.83 321.30 23.15 o 7 4 1 434.62 370.38 27.23 o 9 4 1 400.63 389.86 38.51 o 11 4 1 202.89 295.06 78.36 o 13 4 1 80.36 109.96 98.35 o -12 5 1 66.36 29.27 56.72 o -10 5 1 189.11 159.29 67.04 o -8 5 1 2724.36 2759.74 108.87 o -6 5 1 937.64 975.75 43.47 o -4 5 1 79.85 90.77 13.40 o -2 5 1 887.80 854.16 37.66 o 0 5 1 8115.11 8184.63 297.42 o 2 5 1 1694.68 1675.09 62.49 o 4 5 1 581.45 509.53 26.34 o 6 5 1 722.64 614.44 39.54 o 8 5 1 1817.11 1708.56 119.94 o 10 5 1 625.09 630.90 58.58 o 12 5 1 31.75 64.01 96.09 o -11 6 1 2.14 -10.31 58.24 o -9 6 1 1001.41 988.74 63.52 o -7 6 1 1020.49 1002.63 76.86 o -5 6 1 0.81 -2.42 15.84 o -3 6 1 10.63 31.90 16.99 o -1 6 1 2121.17 2113.98 93.27 o 1 6 1 3082.07 3254.45 183.08 o 3 6 1 3.52 -2.67 15.49 o 5 6 1 416.74 454.10 44.10 o 7 6 1 923.84 851.74 65.23 o 9 6 1 412.48 346.76 37.67 o 11 6 1 52.75 44.66 85.94 o -10 7 1 78.58 55.97 59.80 o -8 7 1 46.80 55.14 32.39 o -6 7 1 235.00 259.64 62.15 o -4 7 1 842.69 882.37 67.60 o -2 7 1 554.66 567.38 38.16 o 0 7 1 104.27 85.15 26.68 o 2 7 1 239.13 198.19 29.50 o 4 7 1 1310.10 1253.90 100.02 o 6 7 1 913.80 821.72 115.50 o 8 7 1 80.82 54.31 36.77 o 10 7 1 15.37 51.40 85.37 o -9 8 1 100.03 70.94 82.55 o -7 8 1 64.39 28.78 127.05 o -5 8 1 958.98 1009.70 66.98 o -3 8 1 1336.68 1401.45 70.29 o -1 8 1 20.31 -33.92 33.92 o 1 8 1 143.00 140.73 35.36 o 3 8 1 1463.20 1739.51 110.29 o 5 8 1 1488.79 1497.88 176.82 o 7 8 1 16.82 -17.01 95.13 o 9 8 1 108.63 61.43 116.09 o -6 9 1 142.18 142.38 107.70 o -4 9 1 360.39 471.14 57.43 o -2 9 1 54.85 -23.47 97.71 o 0 9 1 55.48 142.83 46.14 o 2 9 1 254.99 365.53 61.37 o 4 9 1 300.49 347.62 89.31 o 6 9 1 230.83 343.66 81.97 o -3 10 1 89.99 165.16 66.04 o -1 10 1 544.46 683.72 82.28 o 1 10 1 705.03 816.69 96.31 o 3 10 1 21.96 54.31 70.12 o -6 -8 2 215.37 143.66 75.46 o -4 -8 2 1851.73 1865.94 175.90 o -11 -7 2 208.90 173.65 105.93 o -9 -7 2 16.19 71.10 76.42 o -7 -7 2 182.40 164.70 71.35 o -5 -7 2 765.39 743.93 87.23 o -3 -7 2 1250.29 1260.52 130.92 o 3 -7 2 462.21 384.06 61.83 o 5 -7 2 697.69 640.99 43.04 o 7 -7 2 242.13 255.32 52.87 o 9 -7 2 22.32 -55.63 86.90 o -12 -6 2 3.04 24.18 106.90 o -10 -6 2 72.79 124.02 49.90 o -8 -6 2 2010.36 2052.55 129.25 o -6 -6 2 559.53 537.99 55.32 o -4 -6 2 32.31 29.15 13.35 o -2 -6 2 359.41 327.46 37.24 o 0 -6 2 2570.55 2587.40 109.05 o 2 -6 2 1043.37 1007.89 47.49 o 4 -6 2 110.63 73.01 22.46 o 6 -6 2 117.45 79.35 40.67 o 8 -6 2 1166.71 1099.34 76.95 o 10 -6 2 191.85 121.54 71.37 o -13 -5 2 7.52 -85.78 116.73 o -11 -5 2 36.87 157.49 56.56 o -9 -5 2 1157.15 1139.11 81.75 o -7 -5 2 899.98 820.39 102.22 o -5 -5 2 37.36 25.54 15.86 o -3 -5 2 1155.40 1258.90 50.27 o -1 -5 2 6736.04 7097.44 408.72 o 1 -5 2 7585.73 8079.66 284.44 o 3 -5 2 207.22 191.94 22.44 o 5 -5 2 174.17 124.22 36.35 o 7 -5 2 332.59 293.06 59.41 o 9 -5 2 1043.03 939.56 81.14 o 11 -5 2 34.80 10.32 71.75 o -14 -4 2 73.21 153.65 105.93 o -12 -4 2 73.31 101.29 80.78 o -10 -4 2 395.58 365.78 50.04 o -8 -4 2 472.07 491.13 47.12 o -6 -4 2 591.38 499.97 37.89 o -4 -4 2 1730.56 1678.90 66.47 o -2 -4 2 3405.80 3136.48 108.83 o 0 -4 2 1019.02 989.98 58.15 o 2 -4 2 2314.34 2191.55 82.51 o 4 -4 2 1797.74 1755.39 73.96 o 6 -4 2 520.96 550.28 60.58 o 8 -4 2 90.34 74.98 30.56 o 10 -4 2 257.65 198.98 51.24 o 12 -4 2 36.93 166.39 96.90 o -15 -3 2 4.76 -76.42 127.21 o -13 -3 2 703.41 748.60 114.96 o -11 -3 2 1006.76 956.37 101.42 o -9 -3 2 422.20 375.87 55.99 o -7 -3 2 53.04 23.42 19.67 o -5 -3 2 2201.01 2007.94 84.25 o -3 -3 2 15392.27 16224.11 478.85 o -1 -3 2 615.70 600.14 30.71 o 1 -3 2 90.64 80.17 9.14 o 3 -3 2 3747.86 3692.95 114.83 o 5 -3 2 5511.29 5574.05 209.15 o 7 -3 2 318.14 242.14 32.46 o 9 -3 2 343.70 357.96 50.19 o 11 -3 2 89.31 208.31 76.26 o 13 -3 2 446.03 509.82 128.50 o -14 -2 2 218.50 317.63 88.52 o -12 -2 2 733.05 812.50 80.46 o -10 -2 2 762.26 846.89 70.66 o -8 -2 2 248.23 230.05 32.06 o -6 -2 2 1450.00 1498.49 71.75 o -4 -2 2 6767.07 6595.67 344.11 o -2 -2 2 6800.29 6845.70 186.46 o 0 -2 2 2560.48 2458.40 83.62 o 2 -2 2 2810.66 2813.12 88.45 o 4 -2 2 6220.95 6477.11 244.24 o 6 -2 2 1664.40 1827.93 72.87 o 8 -2 2 52.93 82.97 34.94 o 10 -2 2 142.95 117.61 43.45 o 12 -2 2 184.80 220.57 99.32 o 14 -2 2 203.33 276.68 127.53 o -15 -1 2 136.13 37.08 113.02 o -13 -1 2 17.86 -61.27 61.27 o -11 -1 2 48.97 81.72 39.31 o -9 -1 2 3112.80 3427.34 188.93 o -7 -1 2 3312.08 3322.98 175.23 o -5 -1 2 2138.54 2210.87 91.27 o -3 -1 2 1424.24 1352.91 77.47 o -1 -1 2 7172.88 6635.08 245.24 o 1 -1 2 2328.53 2351.59 109.45 o 3 -1 2 953.26 979.05 64.16 o 5 -1 2 955.35 1150.82 54.79 o 7 -1 2 642.50 615.37 34.48 o 9 -1 2 1420.63 1589.71 93.19 o 11 -1 2 443.59 557.20 70.68 o 13 -1 2 4.00 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