# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.5532 # #loop_ # _symmetry_equiv_pos_as_xyz # 'x, y, z' # '-y, x, z' # '-x, -y, z' # 'y, -x, z' # '-x, y, z' # 'y, x, z' # 'x, -y, z' # '-y, -x, z' # '-x, -y, -z' # 'y, -x, -z' # 'x, y, -z' # '-y, x, -z' # 'x, -y, -z' # '-y, -x, -z' # '-x, y, -z' ## 'y, x, -z' # #_cell_length_a 3.8827 #_cell_length_b 3.8827 #_cell_length_c 7.5457 #_cell_angle_alpha 90.000 #_cell_angle_beta 90.000 #_cell_angle_gamma 90.000 # # data_co112 _shelx_title ' CO112 IN P4/MMM' _shelx_refln_list_code 4 _shelx_F_calc_maximum 126.30 _exptl_crystal_F_000 191.20 _shelx_F_squared_multiplier 1.000 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 0 1 0 509.60 498.01 4.99 o 1 1 0 10294.68 8842.78 385.32 o 0 2 0 15951.38 14156.66 659.05 o 1 2 0 356.83 351.27 3.63 o 2 2 0 9955.44 9315.08 15.35 o 0 3 0 311.51 315.36 2.24 o 1 3 0 4846.27 4526.55 15.48 o 2 3 0 275.46 277.69 3.10 o 3 3 0 2869.28 2845.45 10.56 o 0 4 0 5213.01 5040.47 41.63 o 1 4 0 236.94 241.09 1.87 o 2 4 0 4052.48 4050.56 36.99 o 3 4 0 176.78 177.36 3.27 o 4 4 0 2184.58 2144.78 11.71 o 0 5 0 181.68 188.94 2.93 o 1 5 0 1856.04 1813.41 9.72 o 2 5 0 153.14 158.97 6.59 o 3 5 0 1267.36 1231.98 15.89 o 4 5 0 89.38 82.18 3.34 o 0 6 0 1835.02 1708.54 64.56 o 1 6 0 102.05 101.20 3.75 o 2 6 0 1553.89 1440.32 43.29 o 3 6 0 72.03 69.79 7.34 o 0 7 0 64.40 67.80 3.54 o 0 0 1 81.12 68.56 4.58 o 0 1 1 242.54 206.86 1.93 o 1 1 1 657.87 623.02 8.91 o 0 2 1 63.87 56.47 0.98 o 1 2 1 181.92 164.63 1.49 o 2 2 1 55.66 54.24 1.40 o 0 3 1 145.83 137.59 1.24 o 1 3 1 230.63 214.49 1.34 o 2 3 1 118.75 117.98 1.80 o 3 3 1 130.17 131.94 2.31 o 0 4 1 40.76 40.83 1.27 o 1 4 1 97.06 97.87 1.06 o 2 4 1 33.94 36.05 1.43 o 3 4 1 65.47 70.10 1.85 o 4 4 1 21.39 19.65 2.67 o 0 5 1 63.90 63.75 1.73 o 1 5 1 86.26 89.39 1.48 o 2 5 1 54.39 57.55 2.32 o 3 5 1 62.98 64.45 2.11 o 4 5 1 37.41 35.72 2.18 o 0 6 1 19.31 19.02 1.99 o 1 6 1 42.54 40.33 1.50 o 2 6 1 17.41 16.79 2.12 o 3 6 1 34.34 33.13 2.31 o 0 7 1 29.69 35.39 4.17 o 0 0 2 348.36 324.58 4.27 o 0 1 2 12071.42 13674.34 157.00 o 1 1 2 2059.30 2133.20 30.02 o 0 2 2 281.11 293.13 1.93 o 1 2 2 7572.37 7650.26 71.84 o 2 2 2 256.79 266.73 3.04 o 0 3 2 5337.31 5368.68 81.64 o 1 3 2 864.74 866.18 4.23 o 2 3 2 4010.46 4071.95 27.48 o 3 3 2 545.82 573.57 5.28 o 0 4 2 210.06 221.94 2.60 o 1 4 2 3130.49 3145.45 30.44 o 2 4 2 182.27 185.92 3.15 o 3 4 2 2020.19 2081.38 23.77 o 4 4 2 109.33 109.53 4.31 o 0 5 2 2006.32 1988.78 17.74 o 1 5 2 373.39 384.83 3.38 o 2 5 2 1653.36 1687.09 20.85 o 3 5 2 260.50 259.49 6.48 o 4 5 2 989.31 967.13 8.30 o 0 6 2 91.58 89.60 3.21 o 1 6 2 1172.19 1108.22 31.24 o 2 6 2 75.91 73.00 3.33 o 3 6 2 852.86 843.17 15.27 o 0 0 3 2763.02 2645.49 9.37 o 0 1 3 10.24 9.86 0.81 o 1 1 3 156.37 145.07 25.34 o 0 2 3 1446.03 1408.34 11.38 o 1 2 3 4.05 3.10 1.00 o 2 2 3 925.91 907.69 5.21 o 0 3 3 3.58 5.75 1.98 o 1 3 3 122.74 126.11 1.98 o 2 3 3 3.97 5.00 1.65 o 3 3 3 81.12 84.47 3.26 o 0 4 3 492.17 491.90 8.50 o 1 4 3 3.87 4.40 2.13 o 2 4 3 385.70 403.63 13.98 o 3 4 3 3.94 4.18 2.62 o 4 4 3 221.00 225.31 5.25 o 0 5 3 4.32 4.27 2.30 o 1 5 3 55.35 55.27 2.07 o 2 5 3 4.20 8.82 2.85 o 3 5 3 40.54 43.27 3.00 o 4 5 3 3.95 -1.30 7.56 o 0 6 3 191.88 182.81 4.37 o 1 6 3 3.46 2.11 2.08 o 2 6 3 167.77 160.53 8.86 o 3 6 3 3.54 4.66 3.25 o 0 0 4 9431.33 9648.68 19.48 o 0 1 4 535.58 573.78 34.79 o 1 1 4 7589.18 8082.44 159.51 o 0 2 4 6215.07 6446.11 38.42 o 1 2 4 435.81 444.37 5.89 o 2 2 4 4493.33 4668.08 12.42 o 0 3 4 370.97 378.14 4.57 o 1 3 4 3922.92 4047.64 28.71 o 2 3 4 316.75 322.36 4.68 o 3 3 4 2413.12 2564.92 11.18 o 0 4 4 2686.09 2754.09 46.29 o 1 4 4 268.50 274.52 2.53 o 2 4 4 2156.71 2245.48 27.60 o 3 4 4 190.26 195.22 7.58 o 4 4 4 1221.61 1221.39 9.80 o 0 5 4 189.80 189.85 3.34 o 1 5 4 1610.09 1608.81 29.18 o 2 5 4 159.21 152.01 6.53 o 3 5 4 1128.61 1123.21 27.88 o 4 5 4 94.03 90.29 3.66 o 0 6 4 1035.19 976.26 24.61 o 1 6 4 111.57 104.63 3.99 o 2 6 4 882.37 855.15 20.10 o 3 6 4 78.96 83.76 3.66 o 0 0 5 165.53 158.77 3.27 o 0 1 5 408.07 509.06 16.80 o 1 1 5 101.52 100.24 1.99 o 0 2 5 86.63 88.82 6.70 o 1 2 5 308.57 313.87 4.09 o 2 2 5 53.24 56.26 2.68 o 0 3 5 234.47 245.87 3.10 o 1 3 5 49.90 53.42 1.77 o 2 3 5 185.14 208.36 9.04 o 3 3 5 33.28 37.37 3.49 o 0 4 5 27.58 30.04 3.84 o 1 4 5 151.68 159.27 3.38 o 2 4 5 21.65 22.31 2.51 o 3 4 5 104.79 111.18 3.17 o 4 4 5 11.82 12.80 4.31 o 0 5 5 101.38 98.44 3.50 o 1 5 5 25.83 26.16 2.06 o 2 5 5 87.68 90.60 4.02 o 3 5 5 21.37 14.09 3.17 o 4 5 5 61.88 61.05 3.62 o 0 6 5 9.74 10.81 10.01 o 1 6 5 71.38 67.71 2.56 o 2 6 5 8.20 8.12 3.37 o 0 0 6 1298.05 1274.39 7.40 o 0 1 6 3577.48 3994.07 359.66 o 1 1 6 427.11 428.55 11.39 o 0 2 6 973.02 1122.41 205.51 o 1 2 6 2711.75 2911.05 312.54 o 2 2 6 767.36 780.90 6.48 o 0 3 6 2130.65 2179.57 12.37 o 1 3 6 304.77 312.83 6.97 o 2 3 6 1705.03 1774.63 7.08 o 3 3 6 212.99 206.66 5.02 o 0 4 6 510.24 527.93 22.61 o 1 4 6 1381.79 1411.07 14.91 o 2 4 6 422.78 427.36 4.43 o 3 4 6 953.36 960.31 19.01 o 4 4 6 249.59 242.63 6.07 o 0 5 6 959.27 923.14 13.01 o 1 5 6 148.16 140.51 3.72 o 2 5 6 807.85 789.72 6.19 o 3 5 6 103.14 94.28 8.85 o 0 6 6 212.17 206.55 4.44 o 1 6 6 579.73 569.30 8.49 o 0 0 7 532.27 528.44 5.40 o 0 1 7 52.75 53.81 2.61 o 1 1 7 258.40 251.98 3.21 o 0 2 7 394.81 507.40 29.97 o 1 2 7 37.31 39.50 2.16 o 2 2 7 305.27 321.42 5.61 o 0 3 7 27.78 32.83 4.77 o 1 3 7 157.98 173.51 3.33 o 2 3 7 21.72 26.49 2.72 o 3 3 7 107.29 111.28 4.78 o 0 4 7 201.19 202.62 4.32 o 1 4 7 17.63 18.01 3.04 o 2 4 7 169.47 181.74 5.60 o 3 4 7 11.58 15.41 3.78 o 4 4 7 112.05 111.04 5.83 o 0 5 7 11.37 14.99 3.41 o 1 5 7 79.64 79.33 2.91 o 2 5 7 9.41 9.12 3.37 o 3 5 7 62.46 60.84 5.30 o 0 6 7 100.28 98.38 11.13 o 0 0 8 1480.31 1440.39 8.81 o 0 1 8 472.36 462.45 5.16 o 1 1 8 2317.76 2452.46 61.76 o 0 2 8 1184.43 1328.10 192.43 o 1 2 8 391.13 429.90 92.18 o 2 2 8 960.82 1008.49 11.08 o 0 3 8 322.04 357.28 9.00 o 1 3 8 1500.95 1609.72 40.55 o 2 3 8 268.74 265.23 4.61 o 3 3 8 1035.20 1087.30 10.72 o 0 4 8 653.91 680.30 78.00 o 1 4 8 227.03 222.59 4.73 o 2 4 8 546.86 520.97 6.00 o 3 4 8 159.56 156.72 4.33 o 4 4 8 334.82 355.90 8.06 o 0 5 8 156.27 147.67 5.54 o 1 5 8 744.08 756.80 20.51 o 2 5 8 132.41 133.59 5.07 o 0 0 9 9.24 7.91 3.14 o 0 1 9 108.55 102.65 2.07 o 1 1 9 38.94 41.28 1.90 o 0 2 9 7.84 7.38 2.96 o 1 2 9 88.42 87.16 6.71 o 2 2 9 6.72 65.06 15.71 o 0 3 9 74.45 88.92 38.32 o 1 3 9 25.26 30.44 4.33 o 2 3 9 63.79 67.02 5.73 o 3 3 9 17.21 16.64 6.40 o 0 4 9 5.08 3.20 6.14 o 1 4 9 55.29 57.91 9.13 o 2 4 9 4.51 10.95 9.54 o 3 4 9 44.49 49.06 4.85 o 0 5 9 44.95 51.84 18.40 o 1 5 9 12.04 21.55 6.76 o 0 0 10 556.97 539.81 6.56 o 0 1 10 725.01 715.04 5.96 o 1 1 10 284.08 266.13 5.04 o 0 2 10 460.80 444.55 5.00 o 1 2 10 599.80 582.41 9.05 o 2 2 10 384.50 421.58 10.52 o 0 3 10 502.80 501.00 6.19 o 1 3 10 196.67 182.91 8.01 o 2 3 10 423.39 621.67 19.76 o 3 3 10 138.54 195.34 18.76 o 0 4 10 273.30 274.77 63.79 o 1 4 10 357.53 365.47 12.40 o 2 4 10 232.17 329.72 17.38 o 0 0 11 18.08 8.15 3.84 o 0 1 11 30.00 24.89 1.98 o 1 1 11 113.18 105.29 2.43 o 0 2 11 15.86 9.62 3.78 o 1 2 11 24.45 20.92 2.22 o 2 2 11 14.25 12.69 5.24 o 0 3 11 20.50 13.85 3.49 o 1 3 11 86.58 76.64 2.81 o 2 3 11 16.94 23.17 4.62 o 0 4 11 12.11 12.93 4.00 o 1 4 11 13.82 18.89 4.87 o 0 0 12 369.15 361.26 6.43 o 0 1 12 201.88 180.45 3.72 o 1 1 12 331.96 337.78 4.06 o 0 2 12 311.99 313.89 4.62 o 1 2 12 170.43 161.57 3.90 o 2 2 12 265.34 281.52 7.12 o 0 3 12 144.64 131.02 4.20 o 1 3 12 240.00 254.85 3.36 o 0 1 13 9.59 4.58 2.24 o 1 1 13 27.65 21.79 2.30 o 0 2 13 3.60 4.17 3.32 o