#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019799.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2019799 _audit_creation_date 14-09-03 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.3325(8) _cell_length_b 6.814(2) _cell_length_c 16.4416(16) _cod_data_source_file ps50397sup8.hkl _cod_data_source_block 7 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y,z+1/2 x+1/2,-y,z -x,-y,z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 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887.94 785.88 31.12 o 0.2066E-03 2 1 6 762.70 732.99 28.36 o 0.2485E-03 3 1 6 284.29 270.12 12.94 o 0.1222E-02 4 1 6 207.85 220.42 11.94 o 0.1656E-02 5 1 6 254.19 223.43 14.79 o 0.1365E-02 6 1 6 176.33 193.58 15.32 o 0.1624E-02 7 1 6 37.74 26.75 7.47 o 0.1031E-01 8 1 6 107.30 98.40 11.33 o 0.3370E-02 2 0 7 886.44 949.16 36.40 o 0.1656E-03 4 0 7 443.18 437.18 28.94 o 0.4557E-03 6 0 7 52.40 45.26 10.58 o 0.5563E-02 1 1 7 1042.97 924.24 36.61 o 0.1557E-03 2 1 7 726.62 601.04 43.21 o 0.2287E-03 3 1 7 2000.90 2110.98 74.00 o 0.3871E-04 4 1 7 104.18 101.93 9.76 o 0.3790E-02 5 1 7 202.30 196.68 14.01 o 0.1659E-02 6 1 7 173.19 176.30 10.24 o 0.2228E-02 7 1 7 85.73 69.96 10.48 o 0.4416E-02 0 0 8 1432.25 2194.86 95.61 o 0.3745E-04 2 0 8 290.62 267.77 13.73 o 0.1191E-02 4 0 8 277.27 256.62 14.46 o 0.1221E-02 6 0 8 499.94 469.18 24.91 o 0.4617E-03 0 1 8 3804.95 3526.96 132.80 o 0.1299E-04 1 1 8 282.75 288.08 11.05 o 0.1215E-02 2 1 8 209.24 187.00 11.36 o 0.1910E-02 3 1 8 12.23 14.39 6.03 o 0.1842E-01 4 1 8 111.74 118.98 10.81 o 0.3153E-02 5 1 8 47.15 38.36 9.54 o 0.6727E-02 6 1 8 44.60 35.72 8.51 o 0.7946E-02 7 1 8 622.72 663.02 24.80 o 0.3137E-03 3 2 8 79.25 69.76 12.12 o 0.3873E-02 4 2 8 8.64 11.67 12.27 o 0.6088E-02 2 0 9 410.85 540.03 28.55 o 0.4033E-03 4 0 9 999.37 991.09 37.03 o 0.1485E-03 6 0 9 73.23 86.20 12.92 o 0.3378E-02 1 1 9 238.19 220.70 10.34 o 0.1667E-02 2 1 9 147.43 139.61 10.42 o 0.2734E-02 3 1 9 723.61 755.31 29.79 o 0.2441E-03 4 1 9 132.38 141.44 12.58 o 0.2451E-02 5 1 9 550.87 538.07 25.08 o 0.3959E-03 6 1 9 177.85 189.97 13.54 o 0.1797E-02 7 1 9 87.70 104.52 10.64 o 0.3594E-02 2 2 9 372.72 317.52 21.30 o 0.7456E-03 3 2 9 414.24 400.92 23.15 o 0.5779E-03 4 2 9 11.19 11.62 11.19 o 0.7173E-02 5 2 9 275.88 259.17 23.07 o 0.8642E-03 0 0 10 2627.98 3195.67 167.30 o 0.1446E-04 2 0 10 272.10 265.24 14.52 o 0.1211E-02 4 0 10 353.12 341.80 19.51 o 0.7663E-03 6 0 10 53.40 43.23 13.17 o 0.4149E-02 0 1 10 117.60 112.86 10.08 o 0.3378E-02 1 1 10 291.95 295.07 12.37 o 0.1137E-02 2 1 10 313.23 295.60 15.82 o 0.9946E-03 3 1 10 67.52 78.49 8.76 o 0.5197E-02 4 1 10 35.88 43.95 9.23 o 0.7012E-02 5 1 10 1163.83 1109.47 37.31 o 0.1232E-03 6 1 10 153.13 178.40 12.36 o 0.2065E-02 7 1 10 90.02 87.38 11.32 o 0.3722E-02 2 2 10 292.01 299.66 19.21 o 0.9065E-03 3 2 10 53.94 45.69 11.96 o 0.4706E-02 4 2 10 57.64 47.54 13.20 o 0.4053E-02 5 2 10 77.48 77.02 14.58 o 0.2999E-02 2 0 11 2881.14 2836.85 86.88 o 0.2218E-04 4 0 11 70.26 53.77 11.51 o 0.4530E-02 6 0 11 270.01 282.55 21.92 o 0.8694E-03 1 1 11 407.76 442.28 16.55 o 0.6369E-03 2 1 11 37.23 29.51 7.97 o 0.9314E-02 3 1 11 608.55 591.33 25.80 o 0.3478E-03 4 1 11 298.57 305.68 18.12 o 0.9185E-03 5 1 11 91.93 65.94 10.46 o 0.4487E-02 6 1 11 19.50 11.66 9.62 o 0.8985E-02 7 1 11 31.99 40.33 11.30 o 0.5563E-02 1 2 11 436.70 397.52 25.39 o 0.5403E-03 2 2 11 159.51 159.21 17.21 o 0.1671E-02 3 2 11 203.80 207.17 18.83 o 0.1270E-02 4 2 11 128.41 113.80 15.82 o 0.2199E-02 5 2 11 354.20 364.60 26.01 o 0.5988E-03 6 2 11 33.11 38.50 19.91 o 0.2238E-02 0 0 12 720.48 836.16 30.51 o 0.2199E-03 2 0 12 169.15 141.21 14.41 o 0.2050E-02 4 0 12 207.20 171.62 16.85 o 0.1530E-02 6 0 12 347.88 329.17 24.29 o 0.6806E-03 0 1 12 10.92 10.45 8.19 o 0.1237E-01 1 1 12 265.43 258.49 13.44 o 0.1280E-02 2 1 12 504.57 507.19 23.18 o 0.4490E-03 3 1 12 69.18 64.72 10.29 o 0.4854E-02 4 1 12 94.12 91.05 9.49 o 0.4183E-02 5 1 12 23.25 22.69 8.93 o 0.9037E-02 6 1 12 92.91 93.46 11.43 o 0.3550E-02 1 2 12 34.11 21.30 14.28 o 0.4192E-02 2 2 12 397.65 360.06 24.93 o 0.6012E-03 3 2 12 53.25 45.67 14.12 o 0.3733E-02 4 2 12 73.39 58.51 15.36 o 0.3029E-02 5 2 12 124.40 124.87 17.98 o 0.1848E-02 6 2 12 119.61 132.95 23.07 o 0.1318E-02 2 0 13 290.35 282.87 18.31 o 0.9676E-03 4 0 13 1772.72 1593.11 64.48 o 0.5668E-04 6 0 13 54.21 89.79 15.75 o 0.2705E-02 1 1 13 128.13 112.03 9.85 o 0.3387E-02 2 1 13 241.69 236.48 16.47 o 0.1253E-02 3 1 13 188.21 195.61 13.41 o 0.1743E-02 4 1 13 57.72 68.12 9.52 o 0.5307E-02 5 1 13 382.06 411.27 24.36 o 0.5638E-03 6 1 13 -14.56 6.72 12.35 o 0.6080E-02 1 2 13 285.60 238.05 23.61 o 0.8769E-03 2 2 13 50.39 29.43 14.12 o 0.3990E-02 3 2 13 738.74 692.48 39.20 o 0.2215E-03 4 2 13 281.90 252.67 23.85 o 0.8499E-03 5 2 13 74.08 94.34 18.06 o 0.2147E-02 6 2 13 8.33 38.46 22.07 o 0.4337E-03 0 0 14 261.25 325.91 18.95 o 0.8841E-03 2 0 14 801.47 723.70 34.09 o 0.2246E-03 4 0 14 331.13 254.54 30.40 o 0.6268E-03 0 1 14 1645.26 1788.14 55.09 o 0.5633E-04 1 1 14 798.39 910.82 23.39 o 0.2077E-03 2 1 14 43.09 48.00 9.03 o 0.6758E-02 3 1 14 6.28 5.05 8.65 o 0.8330E-03 4 1 14 -1.34 14.76 9.15 o 0.7393E-03 5 1 14 21.74 28.68 10.39 o 0.6981E-02 1 2 14 100.32 83.96 18.83 o 0.2001E-02 2 2 14 130.88 131.96 17.36 o 0.1864E-02 3 2 14 29.40 36.47 15.67 o 0.3425E-02 4 2 14 87.28 86.18 17.98 o 0.2170E-02 5 2 14 60.65 67.18 17.83 o 0.2410E-02 2 0 15 393.37 387.86 24.07 o 0.5911E-03 4 0 15 676.85 630.22 41.44 o 0.2346E-03 1 1 15 331.45 371.43 14.01 o 0.8479E-03 2 1 15 4.53 14.28 8.91 o 0.7794E-03 3 1 15 92.19 102.06 11.01 o 0.3520E-02 4 1 15 53.61 62.62 10.67 o 0.4936E-02 5 1 15 4.65 2.44 10.75 o 0.5401E-03 1 2 15 164.29 131.27 21.14 o 0.1414E-02 2 2 15 94.15 90.80 17.05 o 0.2284E-02 3 2 15 276.34 244.52 25.47 o 0.8121E-03 4 2 15 87.12 69.64 18.29 o 0.2209E-02 0 0 16 336.34 329.10 22.98 o 0.7196E-03 2 0 16 69.72 77.32 15.04 o 0.2928E-02 4 0 16 -2.93 6.01 14.53 o 0.2957E-03 0 1 16 163.21 159.43 13.85 o 0.1989E-02 1 1 16 377.89 453.27 19.94 o 0.5893E-03 2 1 16 119.51 133.76 12.19 o 0.2649E-02 3 1 16 2.50 16.20 10.10 o 0.6076E-03 4 1 16 -10.48 0.37 10.46 o 0.8764E-02 2 2 16 61.58 63.64 17.44 o 0.2512E-02 3 2 16 118.92 151.52 20.06 o 0.1515E-02 2 0 17 449.20 420.67 27.30 o 0.4914E-03 1 1 17 31.58 41.05 10.25 o 0.6335E-02 2 1 17 39.78 51.51 10.49 o 0.5580E-02 3 1 17 327.12 307.06 17.92 o 0.8956E-03 2 2 17 46.61 24.77 22.07 o 0.1885E-02 0 0 18 153.76 147.02 17.36 o 0.1747E-02 0 1 18 50.85 63.79 11.12 o 0.4729E-02 1 1 18 21.14 28.61 16.02 o 0.3423E-02