#------------------------------------------------------------------------------ #$Date: 2018-12-15 05:30:32 +0200 (Sat, 15 Dec 2018) $ #$Revision: 212610 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021416.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_2021416 _cell_angle_alpha 90.000 _cell_angle_beta 98.031 _cell_angle_gamma 90.000 _cell_length_a 5.4077 _cell_length_b 7.2026 _cell_length_c 14.2876 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7489 _cod_data_source_file wq3142mo_17ca_grcc6_0msup3.hkl _cod_data_source_block mo_17ca_grcc6_0m _shelx_title ' mo_17ca_GRCC6_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.15 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1069.24 1111.32 18.00 o 6 0 0 0.26 -0.25 0.28 o 1 1 0 1704.42 1687.27 19.18 o 2 1 0 46.18 45.64 0.64 o 3 1 0 352.25 380.19 4.19 o 4 1 0 179.67 171.57 2.10 o 5 1 0 378.63 388.22 5.63 o 6 1 0 1.01 0.91 0.24 o 7 1 0 109.79 127.63 3.43 o 0 2 0 5589.15 5470.15 101.00 o 1 2 0 3183.03 3150.97 42.21 o 2 2 0 867.56 924.26 10.85 o 3 2 0 454.25 456.87 5.62 o 4 2 0 121.06 119.67 1.78 o 5 2 0 321.32 316.47 4.63 o 6 2 0 0.18 -0.09 0.28 o 1 3 0 0.52 1.51 0.10 o 2 3 0 103.42 112.45 1.89 o 3 3 0 94.51 85.03 1.42 o 4 3 0 59.98 60.35 1.11 o 5 3 0 300.58 310.78 5.31 o 6 3 0 126.83 124.17 2.54 o 0 4 0 2.77 0.52 0.11 o 1 4 0 31.55 26.28 0.45 o 2 4 0 283.14 311.70 4.70 o 3 4 0 13.61 12.87 0.47 o 4 4 0 165.38 164.21 2.94 o 5 4 0 200.62 194.83 3.71 o 6 4 0 5.47 6.27 0.55 o 1 5 0 378.45 364.14 5.23 o 2 5 0 88.87 98.88 1.82 o 3 5 0 68.16 65.32 1.32 o 4 5 0 66.16 65.06 1.70 o 5 5 0 14.49 12.08 0.71 o 6 5 0 63.68 70.63 1.92 o 0 6 0 4.79 5.61 0.50 o 1 6 0 10.07 8.71 0.42 o 2 6 0 113.38 105.33 1.95 o 3 6 0 31.22 30.11 0.88 o 4 6 0 192.33 200.15 4.07 o 5 6 0 6.03 5.23 0.49 o 1 7 0 280.99 291.17 6.04 o 2 7 0 1.05 0.98 0.22 o 3 7 0 295.16 287.68 6.11 o 4 7 0 123.24 133.57 3.14 o 0 8 0 53.78 52.26 2.11 o 1 8 0 5.65 4.02 0.43 o 2 8 0 66.61 68.78 1.79 o 3 8 0 0.91 1.28 0.31 o 1 9 0 82.37 86.93 2.23 o 2 9 0 0.93 1.18 0.37 o -7 0 1 28.39 35.35 1.69 o -5 0 1 117.15 120.11 2.84 o -3 0 1 319.43 364.00 6.00 o -1 0 1 6.38 11.94 0.37 o 1 0 1 404.75 486.22 6.88 o 3 0 1 54.31 61.41 1.09 o 5 0 1 12.72 11.03 0.50 o 7 0 1 10.89 14.46 1.22 o -7 1 1 12.40 15.26 0.84 o -6 1 1 173.32 168.69 3.06 o -5 1 1 63.14 58.19 1.02 o -4 1 1 80.09 85.91 1.24 o -3 1 1 263.48 269.60 3.10 o -2 1 1 37.69 37.28 0.53 o -1 1 1 60.14 53.98 0.77 o 0 1 1 618.67 658.02 7.10 o 1 1 1 4.22 4.25 0.10 o 2 1 1 2037.05 2224.02 23.41 o 3 1 1 152.28 150.96 1.69 o 4 1 1 21.22 22.78 0.44 o 5 1 1 39.71 39.11 0.78 o 6 1 1 0.37 -0.07 0.24 o 7 1 1 36.71 36.24 1.33 o -7 2 1 10.87 9.01 0.72 o -6 2 1 11.56 12.60 0.62 o -5 2 1 191.80 192.76 3.07 o -4 2 1 0.17 0.54 0.15 o -3 2 1 336.76 344.62 4.75 o -2 2 1 61.54 48.88 0.84 o -1 2 1 111.29 143.90 1.80 o 0 2 1 264.93 315.20 3.73 o 1 2 1 10.50 6.51 0.19 o 2 2 1 0.52 -0.07 0.07 o 3 2 1 4.45 2.89 0.14 o 4 2 1 29.84 29.49 0.51 o 5 2 1 61.17 52.78 1.08 o 6 2 1 44.39 39.41 1.08 o -6 3 1 15.69 14.32 0.67 o -5 3 1 6.59 5.81 0.35 o -4 3 1 98.97 90.57 1.56 o -3 3 1 15.45 18.44 0.43 o -2 3 1 85.63 78.55 1.33 o -1 3 1 8.53 5.21 0.23 o 0 3 1 288.04 286.22 3.92 o 1 3 1 466.90 456.77 5.40 o 2 3 1 205.93 202.06 2.78 o 3 3 1 1.15 1.18 0.12 o 4 3 1 240.92 247.12 3.66 o 5 3 1 26.83 24.20 0.70 o 6 3 1 87.63 83.52 1.84 o -6 4 1 57.72 55.69 1.49 o -5 4 1 100.59 98.34 2.05 o -4 4 1 10.84 10.65 0.57 o -3 4 1 53.17 54.55 1.07 o -2 4 1 48.87 46.48 0.80 o -1 4 1 24.61 23.20 0.52 o 0 4 1 7.35 5.52 0.24 o 1 4 1 94.76 98.98 1.40 o 2 4 1 67.43 73.32 1.23 o 3 4 1 0.13 0.01 0.13 o 4 4 1 119.04 119.20 2.10 o 5 4 1 49.77 45.17 1.12 o 6 4 1 0.11 0.15 0.28 o -6 5 1 79.77 82.67 2.18 o -5 5 1 0.01 -0.02 0.26 o -4 5 1 0.05 -0.05 0.18 o -3 5 1 13.80 12.91 0.58 o -2 5 1 24.02 22.37 0.68 o -1 5 1 0.04 -0.02 0.09 o 0 5 1 1.27 1.15 0.13 o 1 5 1 253.41 263.57 3.85 o 2 5 1 536.24 545.03 8.50 o 3 5 1 74.99 74.28 1.56 o 4 5 1 10.18 7.58 0.45 o 5 5 1 110.22 110.10 2.25 o 6 5 1 3.06 3.45 0.42 o -5 6 1 11.35 10.19 0.76 o -4 6 1 16.80 12.92 0.86 o -3 6 1 121.50 117.00 2.49 o -2 6 1 278.86 270.63 4.61 o -1 6 1 84.85 79.68 1.56 o 0 6 1 109.25 108.58 2.13 o 1 6 1 29.13 24.04 0.68 o 2 6 1 68.11 59.34 1.29 o 3 6 1 33.22 29.23 0.83 o 4 6 1 98.80 93.37 2.37 o 5 6 1 3.55 4.43 0.44 o -4 7 1 17.01 15.09 0.73 o -3 7 1 3.54 3.52 0.52 o -2 7 1 0.05 0.18 0.21 o -1 7 1 6.88 8.19 0.46 o 0 7 1 27.97 28.00 0.87 o 1 7 1 0.15 0.06 0.20 o 2 7 1 232.41 244.64 4.82 o 3 7 1 2.91 3.87 0.35 o 4 7 1 26.09 24.16 1.04 o -4 8 1 52.09 47.11 4.51 o -3 8 1 165.88 171.64 3.90 o -2 8 1 17.39 17.56 0.72 o -1 8 1 371.22 378.29 7.92 o 0 8 1 19.80 19.02 0.86 o 1 8 1 47.87 49.07 1.29 o 2 8 1 5.18 6.10 0.51 o 3 8 1 141.14 140.15 3.59 o -2 9 1 0.01 0.05 0.31 o -1 9 1 8.48 7.05 0.59 o 0 9 1 16.47 17.16 0.97 o 1 9 1 3.53 3.06 0.43 o 2 9 1 12.88 12.92 0.79 o -6 0 2 128.74 125.70 3.55 o -4 0 2 296.34 287.91 5.14 o -2 0 2 3321.92 3548.31 96.18 o 0 0 2 957.82 1040.44 27.48 o 2 0 2 3992.80 4277.53 62.03 o 4 0 2 71.02 77.16 1.71 o 6 0 2 37.49 41.69 1.84 o -7 1 2 2.60 2.76 0.41 o -6 1 2 41.10 42.06 1.08 o -5 1 2 401.05 420.24 6.68 o -4 1 2 332.37 326.90 4.24 o -3 1 2 102.55 129.57 1.70 o -2 1 2 488.27 472.24 5.60 o -1 1 2 8864.26 8575.71 184.30 o 0 1 2 934.92 893.95 10.50 o 1 1 2 428.24 398.68 5.38 o 2 1 2 23.68 29.57 0.42 o 3 1 2 16.22 17.67 0.33 o 4 1 2 22.83 22.99 0.47 o 5 1 2 22.36 16.38 0.47 o 6 1 2 15.43 14.64 0.66 o -7 2 2 14.98 16.07 0.89 o -6 2 2 39.40 37.83 0.92 o -5 2 2 56.22 55.74 1.08 o -4 2 2 88.08 80.13 1.40 o -3 2 2 196.50 208.74 2.66 o -2 2 2 1.56 1.27 0.11 o -1 2 2 3326.14 3247.46 41.87 o 0 2 2 797.59 849.96 9.18 o 1 2 2 517.54 481.67 7.82 o 2 2 2 101.16 99.03 1.28 o 3 2 2 888.57 904.18 10.36 o 4 2 2 456.53 462.42 6.12 o 5 2 2 5.88 3.61 0.28 o 6 2 2 27.06 27.29 0.82 o -6 3 2 11.90 11.22 0.76 o -5 3 2 12.28 12.01 0.56 o -4 3 2 114.21 117.19 1.95 o -3 3 2 677.65 735.45 11.40 o -2 3 2 12.06 11.08 0.42 o -1 3 2 187.57 205.28 2.57 o 0 3 2 588.29 606.69 7.61 o 1 3 2 56.17 56.46 0.76 o 2 3 2 0.33 0.90 0.09 o 3 3 2 3.64 1.92 0.12 o 4 3 2 581.06 573.58 7.85 o 5 3 2 7.95 6.65 0.43 o 6 3 2 4.90 4.72 0.40 o -6 4 2 45.75 45.77 1.44 o -5 4 2 0.08 0.01 0.22 o -4 4 2 42.57 34.73 0.80 o -3 4 2 35.66 29.03 0.66 o -2 4 2 354.47 349.65 5.03 o -1 4 2 4.03 3.87 0.22 o 0 4 2 192.94 239.30 3.00 o 1 4 2 660.59 703.06 8.56 o 2 4 2 26.00 26.35 0.57 o 3 4 2 108.95 109.85 1.71 o 4 4 2 410.54 418.94 6.07 o 5 4 2 44.08 40.85 1.21 o 6 4 2 0.00 0.03 0.28 o -6 5 2 1.03 0.43 0.39 o -5 5 2 11.73 10.48 0.54 o -4 5 2 0.60 0.87 0.23 o -3 5 2 10.93 13.45 0.47 o -2 5 2 17.78 18.11 0.48 o -1 5 2 12.08 15.64 0.37 o 0 5 2 0.52 0.87 0.13 o 1 5 2 6.54 3.41 0.21 o 2 5 2 30.39 29.91 0.64 o 3 5 2 291.95 300.24 5.42 o 4 5 2 162.50 167.87 3.03 o 5 5 2 57.76 62.37 1.55 o -5 6 2 80.53 83.32 2.75 o -4 6 2 227.21 228.83 4.31 o -3 6 2 10.43 11.08 0.56 o -2 6 2 17.43 19.31 0.70 o -1 6 2 0.62 0.90 0.19 o 0 6 2 162.22 143.53 2.58 o 1 6 2 37.13 39.88 0.94 o 2 6 2 0.75 1.29 0.22 o 3 6 2 24.07 24.78 0.76 o 4 6 2 66.75 70.67 2.00 o 5 6 2 13.27 13.53 0.96 o -4 7 2 1.41 1.16 0.34 o -3 7 2 0.00 0.16 0.24 o -2 7 2 27.21 26.65 0.95 o -1 7 2 5.25 4.05 0.38 o 0 7 2 99.51 94.16 2.13 o 1 7 2 101.52 96.18 1.96 o 2 7 2 25.53 26.63 0.87 o 3 7 2 71.23 68.32 1.91 o 4 7 2 22.64 20.29 1.47 o -4 8 2 178.69 203.59 12.09 o -3 8 2 15.25 13.46 0.80 o -2 8 2 61.01 59.94 1.65 o -1 8 2 4.00 4.11 0.47 o 0 8 2 24.27 25.09 1.03 o 1 8 2 28.37 26.21 0.91 o 2 8 2 49.14 44.96 1.31 o 3 8 2 0.00 -0.12 0.22 o -2 9 2 3.74 3.32 0.47 o -1 9 2 5.95 5.33 0.57 o 0 9 2 137.29 144.36 3.71 o 1 9 2 94.46 98.65 2.48 o 2 9 2 29.78 29.37 0.99 o -7 0 3 433.52 460.80 13.64 o -5 0 3 5.07 4.79 0.51 o -3 0 3 43.40 49.16 1.13 o -1 0 3 18.98 28.53 0.99 o 1 0 3 554.90 600.44 9.70 o 3 0 3 563.04 599.81 9.28 o 5 0 3 127.86 118.64 2.67 o -7 1 3 5.44 5.87 0.50 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1.31 1.52 0.22 o 6 1 4 2.14 2.43 0.33 o -7 2 4 0.67 0.16 0.39 o -6 2 4 0.12 0.23 0.30 o -5 2 4 1.63 1.47 0.29 o -4 2 4 1.26 2.45 0.25 o -3 2 4 9.47 9.67 0.43 o -2 2 4 6.59 5.75 0.23 o -1 2 4 507.03 525.57 7.83 o 0 2 4 3184.45 3316.08 44.81 o 1 2 4 487.73 515.72 6.48 o 2 2 4 76.54 82.66 1.19 o 3 2 4 6.03 5.40 0.20 o 4 2 4 3.66 2.69 0.21 o 5 2 4 2.66 1.76 0.23 o 6 2 4 9.18 7.27 0.41 o -6 3 4 42.91 45.77 1.20 o -5 3 4 4.61 3.12 0.33 o -4 3 4 39.73 42.44 0.98 o -3 3 4 117.24 105.86 2.16 o -2 3 4 308.13 321.60 4.74 o -1 3 4 575.27 601.72 7.88 o 0 3 4 269.51 262.09 3.15 o 1 3 4 35.92 41.23 0.61 o 2 3 4 211.32 225.69 3.82 o 3 3 4 139.77 137.70 2.20 o 4 3 4 182.48 181.97 2.75 o 5 3 4 3.46 3.31 0.28 o 6 3 4 76.69 77.40 1.61 o -6 4 4 7.35 6.76 0.58 o -5 4 4 6.45 4.52 0.42 o -4 4 4 1.03 2.22 0.36 o -3 4 4 89.43 82.89 1.62 o -2 4 4 68.65 69.45 1.23 o -1 4 4 140.46 142.88 1.92 o 0 4 4 636.14 628.79 7.67 o 1 4 4 185.24 194.10 2.38 o 2 4 4 5.93 5.89 0.28 o 3 4 4 108.04 113.09 2.09 o 4 4 4 21.96 21.05 0.60 o 5 4 4 5.17 4.80 0.32 o 6 4 4 1.84 2.33 0.35 o -6 5 4 6.84 6.12 0.65 o -5 5 4 30.81 26.19 1.11 o -4 5 4 42.57 41.33 1.48 o -3 5 4 19.11 14.89 0.81 o -2 5 4 25.13 19.92 0.55 o -1 5 4 236.51 250.99 3.69 o 0 5 4 0.67 0.70 0.13 o 1 5 4 0.41 0.47 0.12 o 2 5 4 0.51 -0.06 0.19 o 3 5 4 507.72 504.96 8.94 o 4 5 4 29.68 31.95 1.12 o 5 5 4 144.82 157.77 4.58 o -5 6 4 8.72 6.06 0.60 o -4 6 4 68.83 72.46 1.93 o -3 6 4 70.88 68.57 1.67 o -2 6 4 27.14 26.00 0.85 o -1 6 4 38.03 31.12 0.86 o 0 6 4 3.74 4.78 0.34 o 1 6 4 0.05 0.02 0.14 o 2 6 4 63.19 63.36 1.45 o 3 6 4 0.09 -0.12 0.34 o 4 6 4 48.41 46.80 1.65 o 5 6 4 0.30 -0.43 0.51 o -4 7 4 3.56 3.52 0.54 o -3 7 4 27.94 26.51 1.06 o -2 7 4 8.07 6.34 0.53 o -1 7 4 19.48 21.90 0.81 o 0 7 4 1.17 1.00 0.28 o 1 7 4 22.02 22.23 0.75 o 2 7 4 78.29 74.00 1.79 o 3 7 4 62.27 61.72 2.27 o 4 7 4 6.85 6.02 0.93 o -3 8 4 8.12 7.57 0.62 o -2 8 4 0.12 0.01 0.31 o -1 8 4 158.24 163.01 3.74 o 0 8 4 73.70 70.67 1.87 o 1 8 4 11.30 12.97 0.61 o 2 8 4 0.00 -0.21 0.21 o 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