#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012639.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_2012639_Fobs loop_ _publ_author_name 'Paavola, Sari' 'Teixidor, Francesc' 'Vi\~nas, Clara' 'Kivek\"as, Raikko' _publ_section_title ; cis-[1,2-Bis(diisopropylphosphino-\kP)-1,2-dicarba-closo-dodecaborane]dichloroplatinum(II) dichloromethane hemisolvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m237 _journal_page_last m239 _journal_volume 58 _journal_year 2002 _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 130.785 _cell_angle_gamma 90.000 _cell_length_a 42.7850 _cell_length_b 10.3200 _cell_length_c 32.2380 _exptl_crystal_F_000 5360.00 _reflns_d_resolution_high 0.8328 _[local]_cod_data_source_file jz1494Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SP in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1676.80 _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 4 0 0 304307.25 310270.09 5048.60 o 6 0 0 31658.22 38963.92 1850.75 o 8 0 0 605394.44 585752.75 9740.98 o 10 0 0 571596.00 617641.19 10785.10 o 12 0 0 142974.41 147502.77 4905.29 o 14 0 0 537701.38 547931.13 11088.09 o 16 0 0 21672.89 21729.88 1899.88 o 18 0 0 109982.25 126276.52 5773.34 o 20 0 0 45982.18 52996.01 4000.39 o 22 0 0 841172.63 899499.06 18175.79 o 24 0 0 155065.09 176246.64 7644.56 o 26 0 0 145271.61 147846.70 7415.27 o 28 0 0 1471.50 7378.41 2616.43 o 30 0 0 255.50 2821.16 3369.83 o 32 0 0 143972.66 158742.36 8868.84 o 34 0 0 1788.61 3001.32 3627.79 o 36 0 0 60609.69 71757.33 5978.07 o 38 0 0 193.63 1412.63 4225.60 o 3 1 0 3995.35 3390.30 532.29 o 5 1 0 251302.42 271101.41 5159.16 o 7 1 0 28895.83 32789.31 2043.19 o 9 1 0 4772.94 1383.96 1605.07 o 11 1 0 523819.94 546805.13 10301.94 o 13 1 0 30865.59 31958.11 2984.94 o 15 1 0 31158.27 33055.46 2149.65 o 17 1 0 35926.47 36613.64 2358.47 o 19 1 0 5130.65 5916.65 1699.25 o 21 1 0 116354.55 115487.32 5867.52 o 23 1 0 3591.08 3771.10 1662.40 o 25 1 0 55740.43 60747.03 3500.86 o 27 1 0 51376.56 58384.46 3791.57 o 29 1 0 93.89 1355.30 3210.14 o 31 1 0 46402.72 54457.77 4323.87 o 33 1 0 24038.28 27617.87 3246.99 o 35 1 0 2758.22 11055.34 3378.02 o 37 1 0 7234.88 6362.96 2440.36 o 0 2 0 43012.21 42763.68 2018.62 o 2 2 0 5947.75 6719.19 1019.55 o 4 2 0 87634.27 98163.20 3201.95 o 6 2 0 480553.94 501552.00 8922.07 o 8 2 0 140065.31 141614.77 4463.08 o 10 2 0 4522.50 5396.64 1469.95 o 12 2 0 13799.03 11730.94 1547.75 o 14 2 0 58188.77 58282.10 3816.14 o 16 2 0 136838.48 148141.52 5838.86 o 18 2 0 1394.89 1404.44 2301.15 o 20 2 0 12391.54 13303.26 1908.07 o 22 2 0 12146.13 9388.85 2026.81 o 24 2 0 1987.50 1748.38 2944.00 o 26 2 0 20950.82 19997.88 2800.69 o 28 2 0 22491.95 23768.97 2706.51 o 30 2 0 36050.21 45846.89 3906.22 o 32 2 0 147.34 0.00 3595.03 o 34 2 0 513.64 2800.69 3885.75 o 36 2 0 1698.22 2673.75 4233.78 o 38 2 0 14786.96 15387.39 3066.83 o 1 3 0 122349.52 121424.45 4184.65 o 3 3 0 278771.38 268071.47 6260.60 o 5 3 0 55739.00 58351.70 3034.08 o 7 3 0 12687.97 12549.85 1449.48 o 9 3 0 31350.67 30090.99 2587.77 o 11 3 0 48927.27 49966.03 3332.98 o 13 3 0 29189.23 28874.90 2149.65 o 15 3 0 65.70 843.48 2292.96 o 17 3 0 25192.30 30721.55 2440.36 o 19 3 0 106316.06 103117.63 5609.56 o 21 3 0 33375.32 32584.58 2710.60 o 23 3 0 34160.03 32686.95 2845.73 o 25 3 0 26728.90 22327.69 2731.08 o 27 3 0 5827.35 3394.40 3152.82 o 29 3 0 1224.37 1330.73 1756.57 o 31 3 0 905.09 0.00 3578.65 o 33 3 0 6003.18 12881.51 3644.17 o 35 3 0 4443.27 7165.50 3967.64 o 37 3 0 23.14 753.40 4201.03 o 0 4 0 1735.04 0.00 1903.97 o 2 4 0 67953.91 68244.19 3443.53 o 4 4 0 144715.70 133683.59 4864.35 o 6 4 0 124667.38 126522.19 4884.82 o 8 4 0 187702.94 177376.75 5961.69 o 10 4 0 21242.81 22966.44 2035.00 o 12 4 0 45879.98 48655.77 3607.32 o 14 4 0 9999.60 9368.37 2055.47 o 16 4 0 227275.19 233476.44 7906.61 o 18 4 0 197.92 2309.34 2591.86 o 20 4 0 42113.47 40351.98 3079.12 o 22 4 0 54.90 2739.27 3075.02 o 24 4 0 2840.31 2923.52 2984.94 o 26 4 0 84711.72 77039.32 5855.23 o 28 4 0 13356.09 13229.55 2952.18 o 30 4 0 33412.51 32048.19 3201.95 o 32 4 0 3525.41 0.00 3910.31 o 34 4 0 3164.73 0.00 4311.58 o 36 4 0 1190.51 0.00 4450.80 o 1 5 0 82730.98 75233.62 4733.32 o 3 5 0 212982.67 196543.42 6408.00 o 5 5 0 883169.13 865010.56 15899.21 o 7 5 0 8351.82 5548.14 2292.96 o 9 5 0 252080.36 234004.63 7640.47 o 11 5 0 28371.81 24108.82 2423.99 o 13 5 0 142259.48 134690.86 6166.42 o 15 5 0 126147.38 121526.81 6100.91 o 17 5 0 163139.14 153681.47 7198.25 o 19 5 0 156768.00 136725.86 7124.55 o 21 5 0 12233.61 9867.91 2436.27 o 23 5 0 8424.60 8332.45 2317.53 o 25 5 0 7124.83 5613.65 2055.47 o 27 5 0 145791.39 125388.00 7939.37 o 29 5 0 16953.01 16959.71 3005.41 o 31 5 0 60229.38 52430.96 4164.18 o 33 5 0 163.05 2804.78 2866.20 o 35 5 0 2394.68 0.00 4659.62 o 0 6 0 89576.12 77477.44 4663.71 o 2 6 0 32830.18 33190.58 4438.51 o 4 6 0 49432.58 44245.92 3717.87 o 6 6 0 54275.29 45416.96 3283.84 o 8 6 0 2413.62 1211.99 2444.46 o 10 6 0 46587.39 55878.59 4676.00 o 12 6 0 31431.15 35192.82 3210.14 o 14 6 0 22789.79 14539.81 2509.97 o 16 6 0 37991.95 40040.79 3586.84 o 18 6 0 109.10 994.98 3017.70 o 20 6 0 37569.64 31737.01 3234.71 o 22 6 0 27423.90 23400.46 2997.22 o 24 6 0 7534.40 6866.59 2026.81 o 26 6 0 31712.17 30136.03 3230.61 o 28 6 0 2420.49 2161.93 1719.72 o 30 6 0 3336.00 0.00 5973.98 o 32 6 0 26972.25 33710.59 4180.56 o 1 7 0 120831.16 139878.67 7026.28 o 3 7 0 71219.36 64620.50 4622.77 o 5 7 0 16446.71 7894.33 3574.56 o 7 7 0 41502.52 48512.46 3341.17 o 9 7 0 4438.46 9028.52 3238.80 o 11 7 0 108212.62 104169.94 6293.35 o 13 7 0 48655.80 43349.21 3504.95 o 15 7 0 4623.59 4696.47 2702.42 o 17 7 0 3141.88 6019.02 2792.50 o 19 7 0 14095.37 11649.05 3283.84 o 21 7 0 44761.84 45707.68 3676.92 o 23 7 0 190.62 0.00 3468.10 o 25 7 0 34756.39 34558.16 3545.90 o 27 7 0 406.93 0.00 3574.56 o 29 7 0 3690.90 1211.99 4217.41 o 31 7 0 4715.66 9298.77 3754.72 o 0 8 0 37960.97 31298.89 3509.05 o 2 8 0 3746.75 5638.22 2743.36 o 4 8 0 1779.03 9982.56 4385.28 o 6 8 0 892.43 6948.48 3206.05 o 8 8 0 25031.95 29124.67 3607.32 o 10 8 0 5678.98 8180.95 3025.89 o 12 8 0 11919.16 15465.19 2935.81 o 14 8 0 32134.07 33640.98 3402.59 o 16 8 0 2419.95 945.85 1695.15 o 18 8 0 1791.42 761.59 3533.61 o 20 8 0 479.82 0.00 3607.32 o 22 8 0 2629.10 1686.96 3570.46 o 24 8 0 6031.59 1961.30 3848.90 o 26 8 0 6454.47 2022.72 3930.79 o 28 8 0 2319.34 3382.11 3852.99 o 1 9 0 41666.36 40364.27 4729.23 o 3 9 0 79721.14 94957.16 6657.77 o 5 9 0 8320.56 4168.27 2448.55 o 7 9 0 6749.63 7984.41 3369.83 o 9 9 0 58.81 0.00 3447.63 o 11 9 0 95861.98 96496.71 6895.25 o 13 9 0 21952.64 19625.27 3717.87 o 15 9 0 2189.24 0.00 3672.83 o 17 9 0 781.75 1015.45 3443.53 o 19 9 0 23065.61 22659.35 3447.63 o 21 9 0 43689.88 37539.01 4008.58 o 23 9 0 2144.37 0.00 4024.96 o 25 9 0 14232.29 14007.52 3136.44 o 0 10 0 161942.34 136938.77 8418.43 o 2 10 0 9470.67 13262.31 4884.82 o 4 10 0 24262.10 23949.14 5322.94 o 6 10 0 486.57 8221.90 3255.18 o 8 10 0 26113.06 23621.57 4139.61 o 10 10 0 56497.05 52774.90 5196.01 o 12 10 0 13319.51 19207.63 3771.10 o 14 10 0 44660.31 41306.01 4413.95 o 16 10 0 587.39 2636.90 1871.22 o 18 10 0 8983.70 14122.17 3648.26 o 20 10 0 800.82 0.00 3758.81 o 22 10 0 38567.87 39692.75 5060.89 o 1 11 0 8291.68 69.61 4630.96 o 3 11 0 4066.41 12537.57 5490.82 o 5 11 0 18050.62 14515.25 5052.70 o 7 11 0 1445.14 0.00 3803.85 o 9 11 0 9072.75 8209.61 3668.73 o 11 11 0 5130.39 12680.88 4037.25 o 13 11 0 2240.17 3558.18 2247.92 o 15 11 0 10315.76 18974.23 3979.92 o 17 11 0 14036.36 11084.00 3525.42 o 0 12 0 279.67 3697.40 4246.07 o 2 12 0 20637.01 17889.17 5257.43 o 4 12 0 1010.99 843.48 4094.57 o 6 12 0 27730.08 24321.74 4667.81 o 8 12 0 16205.79 13319.63 4057.72 o -39 1 1 1712.64 921.28 4082.29 o -37 1 1 27293.72 34382.10 4164.18 o -35 1 1 3830.20 5200.10 2665.56 o -33 1 1 236.57 0.00 3685.11 o -31 1 1 4337.05 5110.02 2292.96 o -29 1 1 62897.58 59166.53 3934.88 o -27 1 1 74224.01 80761.29 5883.90 o -25 1 1 6801.30 7296.52 2436.27 o -23 1 1 43731.46 38996.68 2812.97 o -21 1 1 11738.83 15874.65 2075.95 o -19 1 1 169620.89 185230.13 6919.82 o -17 1 1 8008.06 6199.18 1596.88 o -15 1 1 342321.16 341409.28 8426.62 o -13 1 1 241565.69 257720.38 6751.94 o -11 1 1 63209.40 65857.05 3353.45 o -9 1 1 12312.52 15289.12 1310.26 o -7 1 1 72298.34 78402.81 2853.91 o -5 1 1 1050165.38 1089024.38 14765.02 o 3 1 1 464408.34 466801.38 7231.01 o 5 1 1 253348.75 267854.44 5347.51 o 7 1 1 474263.16 469032.91 8430.72 o 9 1 1 704825.38 765332.31 12705.45 o 11 1 1 93989.15 96730.10 4090.47 o 13 1 1 7710.26 17103.02 1834.37 o 15 1 1 31778.07 32224.26 2280.68 o 17 1 1 354303.03 367839.72 9622.24 o 19 1 1 117793.14 116101.51 5638.22 o 21 1 1 28237.51 28223.87 2571.39 o 23 1 1 60078.13 64735.14 5052.70 o 25 1 1 5041.82 1207.90 3177.39 o 27 1 1 72712.33 75987.02 5937.13 o 29 1 1 7700.30 3132.35 3480.38 o 31 1 1 59350.96 69419.33 4303.39 o 33 1 1 7736.97 7943.46 2505.88 o 35 1 1 30.38 3648.26 3979.92 o 37 1 1 13.33 454.50 3996.30 o -38 2 1 14529.91 14855.10 2923.52 o -36 2 1 9571.13 21238.53 4340.24 o -34 2 1 249.27 0.00 3496.76 o -32 2 1 3556.00 6608.63 2301.15 o -30 2 1 36837.40 39975.28 3496.76 o -28 2 1 458.54 3255.18 3398.49 o -26 2 1 82779.09 78521.55 5576.80 o -24 2 1 881.78 3271.56 2252.01 o -22 2 1 11205.14 14826.43 3173.29 o -20 2 1 26768.65 27601.49 2452.65 o -18 2 1 836.34 5531.76 2055.47 o -16 2 1 94701.10 88848.06 4524.50 o -14 2 1 9597.37 11133.13 1498.61 o -12 2 1 71566.47 73116.73 3902.12 o -10 2 1 7151.10 6465.32 1338.92 o -8 2 1 271061.88 268783.91 6276.97 o -6 2 1 76823.98 75446.53 2976.75 o -4 2 1 671037.75 682118.38 10699.11 o -2 2 1 141500.34 161899.27 4512.22 o 0 2 1 7365.08 8264.59 1906.02 o 2 2 1 12307.79 11964.33 1072.78 o 4 2 1 282.96 0.00 1297.98 o 6 2 1 174491.86 182073.22 4872.54 o 8 2 1 47674.63 49499.25 2948.09 o 10 2 1 33501.15 29235.22 2542.73 o 12 2 1 454.27 3807.95 1908.07 o 14 2 1 24083.15 25120.18 1961.30 o 16 2 1 92006.54 87578.74 4618.67 o 18 2 1 40439.52 39582.20 2620.52 o 20 2 1 99155.59 87717.95 5302.47 o 22 2 1 14654.65 13516.17 2555.01 o 24 2 1 2806.32 3836.61 3369.83 o 26 2 1 18687.95 19559.76 2681.94 o 28 2 1 30916.34 38984.39 3689.21 o 30 2 1 9067.88 9884.29 2170.12 o 32 2 1 10005.08 8852.46 2612.34 o 34 2 1 27.66 0.00 3668.73 o 36 2 1 1566.11 3635.98 4147.80 o -37 3 1 844.01 421.74 3988.11 o -35 3 1 21670.55 22540.60 2972.66 o -33 3 1 8314.12 4676.00 2182.41 o -31 3 1 79385.16 91300.70 7181.88 o -29 3 1 3546.03 0.00 3586.84 o -27 3 1 14365.49 11067.62 2153.74 o -25 3 1 40795.85 39209.59 3161.01 o -23 3 1 13724.08 14642.18 2170.12 o -21 3 1 127663.81 129941.16 6342.49 o -19 3 1 4.85 2321.62 2321.62 o -17 3 1 72903.65 76986.10 4667.81 o -15 3 1 382.14 0.00 2354.38 o -13 3 1 15630.09 15616.69 1797.52 o -11 3 1 212904.25 203344.50 6211.46 o -9 3 1 195517.41 194934.25 5728.30 o -7 3 1 239410.88 236776.66 6150.04 o -5 3 1 129321.52 125469.88 4184.65 o -3 3 1 190120.38 177245.72 5093.64 o -1 3 1 54978.96 70070.37 3214.24 o 1 3 1 442687.88 469073.84 8848.36 o 3 3 1 300010.84 309823.78 6817.46 o 5 3 1 77329.87 78095.72 3468.10 o 7 3 1 114.39 57.32 1670.58 o 9 3 1 39199.48 44078.04 3095.49 o 11 3 1 304429.72 283348.28 7701.88 o 13 3 1 598.96 3799.76 2333.90 o 15 3 1 104198.70 104886.48 5277.90 o 17 3 1 180.06 8471.66 2407.61 o 19 3 1 6645.58 5769.25 2112.80 o 21 3 1 143921.31 144394.98 6948.48 o 23 3 1 71007.47 74930.62 6051.77 o 25 3 1 97725.19 101856.50 6670.05 o 27 3 1 9301.78 13896.97 2923.52 o 29 3 1 34.89 5978.07 4618.67 o 31 3 1 1625.94 1130.10 3943.07 o 33 3 1 23727.47 22831.32 3115.97 o 35 3 1 6918.81 22454.62 5703.73 o -36 4 1 19141.87 21799.49 3623.69 o -34 4 1 8232.54 15497.94 3124.16 o -32 4 1 84993.95 87550.08 5298.37 o -30 4 1 693.16 2866.20 3386.21 o -28 4 1 3445.58 4557.26 2849.82 o -26 4 1 13188.03 13413.81 3132.35 o -24 4 1 109244.22 107118.02 6514.46 o -22 4 1 97391.61 88577.82 5842.95 o -20 4 1 120917.49 116850.82 6227.84 o -18 4 1 57779.65 57663.82 4311.58 o -16 4 1 5273.68 6874.78 1715.62 o -14 4 1 115885.14 112891.37 5367.98 o -12 4 1 2328.94 6158.23 1744.29 o -10 4 1 667258.75 657387.19 13037.11 o -8 4 1 135567.80 126653.22 5110.02 o -6 4 1 250728.42 261659.34 7050.85 o -4 4 1 5812.42 7423.45 1781.14 o -2 4 1 321801.25 350765.34 9356.09 o 0 4 1 1235216.00 1214103.88 14266.16 o 2 4 1 58824.71 56120.16 3267.47 o 4 4 1 513358.06 530259.00 10535.33 o 6 4 1 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2268.39 o -5 5 1 75386.09 87021.88 4778.36 o -3 5 1 1295.60 339.85 2514.07 o -1 5 1 79509.60 87451.81 4319.77 o 1 5 1 112.50 1126.01 2677.85 o 3 5 1 55188.57 55133.37 3541.80 o 5 5 1 20510.06 21316.33 2612.34 o 7 5 1 49322.82 42411.55 3562.28 o 9 5 1 14429.76 11030.77 2481.31 o 11 5 1 528.07 933.56 2292.96 o 13 5 1 43.90 0.00 2407.61 o 15 5 1 5448.46 2247.92 1658.30 o 17 5 1 14761.33 15588.03 2526.35 o 19 5 1 12021.73 9233.25 2665.56 o 21 5 1 14070.69 7857.48 2763.83 o 23 5 1 2028.43 12210.01 3947.16 o 25 5 1 54.63 2059.57 3156.91 o 27 5 1 10073.90 11096.28 2858.01 o 29 5 1 2899.56 1691.06 3984.02 o 31 5 1 14744.59 13073.96 3132.35 o 33 5 1 824.79 5367.98 3148.72 o -34 6 1 13492.65 14142.64 2800.69 o -32 6 1 8060.61 7333.37 2493.59 o -30 6 1 3612.54 0.00 4049.53 o -28 6 1 2332.70 376.70 3910.31 o -26 6 1 7259.36 5064.98 3283.84 o -24 6 1 16551.36 16398.75 2763.83 o -22 6 1 26799.82 28494.11 3259.28 o -20 6 1 16011.74 16578.91 3214.24 o -18 6 1 67872.14 63981.74 5110.02 o -16 6 1 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