#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203175.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_2203175_Fobs loop_ _publ_author_name 'Ortega, Esteban' 'Pirio, Nadine' 'Meunier, Philippe' 'Richard, Philippe' _publ_section_title ; Bis[\m-4-(diphenylphosphino)but-3-ene-2-thiolato]bis[bis(\h^5^-cyclopentadienyl)zirconium(IV)] dichloromethane disolvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m201 _journal_page_last m203 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.526 _cell_angle_gamma 90.000 _cell_length_a 12.2116 _cell_length_b 12.4090 _cell_length_c 17.2983 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7720 _cod_data_source_file cv6259Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for EO76' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 4848.63 5009.69 412.24 o 8 0 0 1943.52 1934.02 83.09 o 10 0 0 7667.23 7722.02 270.99 o 12 0 0 368.63 420.55 49.85 o 14 0 0 151.17 121.44 49.85 o 2 1 0 4778.95 4658.23 166.17 o 3 1 0 9645.42 10094.58 272.69 o 4 1 0 2628.16 3096.96 113.10 o 5 1 0 10086.96 9836.75 358.86 o 6 1 0 5174.81 5101.57 203.24 o 7 1 0 1120.36 1157.11 39.77 o 8 1 0 1772.99 1875.76 74.78 o 9 1 0 676.33 688.15 52.41 o 10 1 0 756.46 790.88 42.48 o 11 1 0 2383.64 2339.79 76.17 o 12 1 0 48.13 44.74 46.02 o 13 1 0 4094.85 4209.62 209.00 o 14 1 0 68.94 63.91 70.30 o 15 1 0 609.93 586.73 107.37 o 1 2 0 1634.69 1595.90 65.83 o 2 2 0 4466.99 4610.53 85.67 o 3 2 0 868.43 988.03 45.39 o 4 2 0 1.15 3.39 6.31 o 5 2 0 2812.32 3375.80 105.16 o 6 2 0 4402.94 4502.63 118.54 o 7 2 0 1279.56 1430.99 46.54 o 8 2 0 3753.33 3969.03 141.89 o 9 2 0 126.10 116.34 18.08 o 10 2 0 2063.60 2082.70 65.82 o 11 2 0 346.82 354.95 67.75 o 12 2 0 482.88 497.25 65.19 o 14 2 0 705.96 477.68 52.26 o 1 3 0 11379.47 10804.99 298.83 o 2 3 0 6193.55 6365.66 201.33 o 3 3 0 5160.84 5082.59 331.98 o 4 3 0 82.96 87.92 10.52 o 5 3 0 767.31 741.58 69.03 o 6 3 0 1019.66 1097.39 37.51 o 7 3 0 592.87 458.47 24.55 o 8 3 0 218.99 223.11 23.04 o 9 3 0 298.44 351.52 34.51 o 10 3 0 4210.92 4169.74 113.13 o 11 3 0 4277.62 4409.22 132.83 o 12 3 0 35.59 35.79 33.23 o 13 3 0 1400.92 1149.80 138.05 o 14 3 0 30.65 -16.62 43.46 o 1 4 0 2533.99 2461.47 47.31 o 2 4 0 5096.08 4784.05 94.50 o 3 4 0 1957.44 2061.64 55.35 o 4 4 0 250.19 313.50 11.07 o 5 4 0 2675.98 2826.57 77.34 o 6 4 0 5078.99 5128.29 296.56 o 7 4 0 690.57 680.39 33.24 o 8 4 0 2795.80 2829.85 81.11 o 9 4 0 3405.66 3392.96 99.89 o 10 4 0 2666.85 2825.65 84.73 o 11 4 0 200.86 266.99 32.60 o 12 4 0 895.66 1081.42 74.14 o 13 4 0 276.17 247.94 38.87 o 14 4 0 195.30 107.37 58.80 o 1 5 0 4318.98 4489.04 270.60 o 2 5 0 463.23 572.13 15.47 o 3 5 0 32399.09 33348.76 1366.47 o 4 5 0 5166.43 5250.68 122.00 o 5 5 0 5299.71 4731.47 127.19 o 6 5 0 616.83 606.12 23.00 o 8 5 0 36.43 20.45 24.29 o 9 5 0 2.45 10.23 21.73 o 10 5 0 1.04 11.35 22.11 o 11 5 0 1.35 -4.72 20.32 o 12 5 0 489.58 421.35 39.02 o 13 5 0 3208.12 2905.51 223.70 o 14 5 0 455.07 429.93 61.08 o 0 6 0 10070.50 9493.70 221.14 o 1 6 0 1328.82 1452.40 73.28 o 2 6 0 24432.00 22227.35 901.18 o 3 6 0 4788.91 5330.02 415.44 o 4 6 0 253.98 249.89 12.80 o 5 6 0 19.63 16.19 15.34 o 6 6 0 27.38 23.95 12.81 o 7 6 0 0.50 25.57 20.45 o 8 6 0 9651.18 9659.64 240.42 o 9 6 0 1776.97 1699.82 89.48 o 10 6 0 5037.23 4931.92 143.91 o 12 6 0 31.02 70.30 51.13 o 13 6 0 286.18 369.42 71.58 o 1 7 0 48.83 55.36 7.74 o 2 7 0 537.27 559.63 19.22 o 3 7 0 10263.10 10748.28 264.48 o 4 7 0 30.75 26.99 10.17 o 5 7 0 4663.92 4806.32 129.25 o 6 7 0 405.50 432.56 19.74 o 7 7 0 6236.67 6093.51 230.09 o 8 7 0 340.72 356.72 28.25 o 9 7 0 1.95 -2.76 29.40 o 10 7 0 587.55 628.62 74.78 o 11 7 0 2688.75 2952.80 139.33 o 12 7 0 146.99 157.23 46.02 o 13 7 0 604.72 533.04 74.14 o 0 8 0 6570.09 6351.72 182.79 o 1 8 0 1870.99 1809.21 48.05 o 2 8 0 5988.56 5923.18 252.71 o 3 8 0 142.13 139.84 12.73 o 4 8 0 340.09 357.13 20.71 o 5 8 0 115.01 100.04 18.76 o 6 8 0 2135.18 2011.93 59.66 o 7 8 0 3206.84 3180.78 93.55 o 11 8 0 32.03 90.76 51.13 o 12 8 0 557.56 554.77 74.14 o 13 8 0 308.05 244.15 77.97 o 1 9 0 3951.72 4025.58 119.90 o 2 9 0 114.27 141.67 8.66 o 3 9 0 8333.93 7840.51 627.63 o 4 9 0 180.63 164.18 20.45 o 5 9 0 814.96 788.86 40.67 o 6 9 0 369.05 368.14 33.23 o 7 9 0 173.15 258.21 35.79 o 0 10 0 6035.26 5637.17 281.22 o 1 10 0 1049.05 1039.76 51.50 o 2 10 0 210.08 253.56 35.79 o 3 10 0 444.62 413.00 42.82 o 4 10 0 336.55 353.56 18.91 o 5 10 0 242.86 265.49 41.54 o 6 10 0 163.11 185.07 22.65 o 8 10 0 1342.66 1252.70 74.14 o 9 10 0 1.67 -35.79 35.79 o 10 10 0 1997.53 1914.85 123.99 o 1 11 0 565.07 510.53 34.94 o 2 11 0 816.33 790.22 53.69 o 3 11 0 960.91 993.62 41.44 o 4 11 0 12.45 52.17 21.80 o 5 11 0 9073.44 8878.31 870.50 o 6 11 0 507.16 523.04 51.13 o 7 11 0 258.44 228.66 35.15 o 8 11 0 107.40 57.07 31.16 o 9 11 0 3.08 0.00 26.84 o 10 11 0 221.06 150.84 60.08 o 0 12 0 11448.89 11085.15 749.07 o 1 12 0 821.60 775.98 62.64 o 2 12 0 894.94 943.37 56.04 o 3 12 0 2102.84 2487.51 198.13 o 4 12 0 591.41 577.23 45.36 o 5 12 0 411.49 368.69 39.48 o 6 12 0 1924.20 1755.28 136.77 o 7 12 0 404.28 444.26 78.61 o 8 12 0 1847.99 1664.41 69.64 o 9 12 0 21.29 15.17 46.39 o 10 12 0 1994.79 1674.53 196.85 o 1 13 0 3027.85 3078.07 141.89 o 2 13 0 37.15 20.31 33.41 o 3 13 0 2828.22 2759.78 140.61 o 4 13 0 209.44 135.50 53.69 o 5 13 0 1844.97 1803.64 176.40 o 6 13 0 68.40 107.37 60.08 o 7 13 0 1220.47 1283.38 113.77 o 0 14 0 5855.64 5789.28 260.77 o 1 14 0 556.32 533.32 55.90 o 2 14 0 1068.56 1101.24 62.43 o 3 14 0 345.80 327.24 84.37 o 4 14 0 378.58 329.79 92.04 o 5 14 0 1188.09 1228.42 111.21 o 7 14 0 116.80 244.15 106.10 o 1 15 0 25.15 194.30 89.48 o 2 15 0 150.42 167.23 60.97 o 4 15 0 872.81 917.80 111.21 o 5 15 0 2185.59 1921.24 175.12 o 0 16 0 423.87 518.98 88.20 o 1 16 0 105.20 119.87 150.84 o -15 0 1 1668.11 1666.86 164.90 o -13 0 1 524.97 593.12 69.03 o -11 0 1 1158.41 1145.33 61.36 o -7 0 1 296.72 364.31 26.84 o -3 0 1 16169.34 18057.54 1046.90 o 3 0 1 8903.16 8934.33 575.86 o 5 0 1 11310.65 10988.77 589.92 o 7 0 1 8.87 20.45 17.90 o 9 0 1 125.83 97.15 31.96 o 11 0 1 422.26 479.35 48.57 o 13 0 1 12168.95 12815.93 506.19 o -15 1 1 8.14 48.72 36.20 o -14 1 1 199.11 145.54 36.40 o -13 1 1 2040.93 1870.55 84.73 o -12 1 1 391.14 393.71 51.13 o -11 1 1 220.49 247.91 32.60 o -9 1 1 187.37 167.45 20.73 o -8 1 1 4863.45 5006.98 233.92 o -7 1 1 7773.91 8013.47 285.05 o -6 1 1 8799.35 8899.05 197.23 o -5 1 1 270.29 328.80 12.73 o -4 1 1 12144.54 13933.13 659.60 o -3 1 1 11968.10 12930.10 591.34 o -2 1 1 14462.27 15598.72 708.16 o 1 1 1 143.36 96.56 66.47 o 2 1 1 34857.00 32591.83 940.58 o 3 1 1 8847.68 9073.68 379.89 o 4 1 1 2630.03 2696.15 108.86 o 5 1 1 3438.55 3822.75 117.63 o 6 1 1 10124.16 10269.64 251.70 o 7 1 1 5668.94 5693.57 145.11 o 8 1 1 2748.24 2663.91 102.26 o 9 1 1 20.94 12.78 23.01 o 10 1 1 1279.62 1276.99 71.58 o 11 1 1 730.07 706.88 60.08 o 12 1 1 1202.80 1266.65 61.79 o 13 1 1 57.88 -52.41 52.41 o 14 1 1 240.12 249.26 67.75 o -15 2 1 316.48 317.01 76.70 o -13 2 1 3463.89 3469.27 130.46 o -12 2 1 48.61 59.84 32.08 o -11 2 1 5402.96 5418.60 146.29 o -10 2 1 475.93 495.52 31.02 o -9 2 1 134.43 89.76 26.84 o -8 2 1 1225.83 1342.18 63.91 o -7 2 1 5516.21 5462.04 196.85 o -6 2 1 92.70 123.70 15.98 o -5 2 1 2772.45 2696.85 136.86 o -4 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2281.71 94.59 o 10 5 1 3345.52 3024.38 135.50 o 11 5 1 261.25 247.98 38.35 o 12 5 1 3.39 0.63 23.84 o 13 5 1 125.59 187.91 53.69 o 14 5 1 46.92 48.91 70.94 o -14 6 1 303.80 228.81 56.24 o -13 6 1 1683.88 1612.95 113.77 o -12 6 1 50.48 44.74 29.32 o -11 6 1 659.09 555.61 40.27 o -10 6 1 142.53 100.98 34.51 o -9 6 1 446.77 496.56 32.98 o -8 6 1 21.26 8.65 14.66 o -7 6 1 2685.29 2603.28 70.04 o -6 6 1 493.17 539.02 23.52 o -5 6 1 2161.98 2246.19 70.74 o -4 6 1 934.13 883.24 65.19 o -3 6 1 3471.46 3224.13 100.57 o -2 6 1 449.65 479.78 16.79 o -1 6 1 2180.88 2300.30 42.71 o 0 6 1 3916.53 3980.63 103.51 o 1 6 1 2135.77 2447.67 154.03 o 2 6 1 3113.69 3321.40 118.22 o 3 6 1 28156.83 28752.11 1211.80 o 4 6 1 1432.60 1390.56 37.92 o 5 6 1 7098.44 7242.27 178.14 o 6 6 1 0.15 12.44 9.58 o 7 6 1 7.33 31.40 14.13 o 8 6 1 273.35 221.14 35.79 o 9 6 1 36.81 19.13 36.43 o 10 6 1 556.66 545.82 52.41 o 11 6 1 1269.62 1294.10 63.14 o 12 6 1 162.06 130.38 52.41 o 13 6 1 2438.25 2263.89 115.03 o -13 7 1 105.04 53.69 47.30 o -11 7 1 884.48 963.81 70.30 o -9 7 1 46.27 51.93 19.73 o -8 7 1 4711.60 4205.94 410.96 o -7 7 1 1700.08 1632.35 66.47 o -6 7 1 18.89 11.91 16.54 o -5 7 1 744.26 730.98 24.53 o -4 7 1 7.59 20.09 9.20 o -3 7 1 212.16 251.22 10.61 o -2 7 1 3901.68 3868.42 111.57 o -1 7 1 802.81 894.81 24.11 o 0 7 1 3095.60 2898.63 70.31 o 1 7 1 3200.30 3046.03 101.64 o 2 7 1 14074.32 13502.76 579.06 o 3 7 1 779.90 760.81 26.12 o 4 7 1 93.61 84.04 15.97 o 5 7 1 301.06 319.00 22.65 o 6 7 1 6334.60 6682.79 449.95 o 7 7 1 0.03 11.50 24.29 o 8 7 1 985.92 917.43 43.77 o 9 7 1 927.95 929.49 46.07 o 10 7 1 1454.52 1478.96 81.81 o 11 7 1 530.34 631.46 63.91 o 12 7 1 248.35 274.83 56.24 o -13 8 1 728.61 842.38 102.26 o -12 8 1 1264.72 1205.41 94.59 o -11 8 1 3669.89 3597.05 163.62 o -10 8 1 14.62 -10.23 25.57 o -9 8 1 138.69 95.87 35.79 o -7 8 1 1058.51 1005.31 74.78 o -6 8 1 385.77 453.41 24.40 o -5 8 1 3267.17 3235.93 131.82 o -4 8 1 23.47 20.08 8.82 o -3 8 1 15176.31 13564.75 4546.16 o -2 8 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