#------------------------------------------------------------------------------
#$Date: 2019-12-17 23:39:28 +0200 (Tue, 17 Dec 2019) $
#$Revision: 245269 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500086.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_3500086
_publ_author_name                'Thierry Maris'
_chemical_formula_sum            'C4 H12 N Br'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.6590
_cell_length_b                   7.6590
_cell_length_c                   5.4566
_exptl_crystal_F_000             156.00
_reflns_d_resolution_high        0.8247
_cod_data_source_file            c1nbr.fcf
_cod_data_source_block           c1nbr
_shelx_title                     ' C1NBr in P4/nmm #129'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            79.37
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
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
1 1 0 529.99 625.02 14.21 o
0 2 0 6300.07 6553.04 245.10 o
2 2 0 2005.57 2148.21 56.88 o
1 3 0 2639.80 2667.15 43.85 o
3 3 0 2625.38 2594.50 68.66 o
0 4 0 2621.92 2723.04 63.26 o
2 4 0 1414.80 1331.06 21.11 o
4 4 0 1049.30 970.78 18.42 o
1 5 0 717.35 673.87 8.97 o
3 5 0 965.81 928.30 12.28 o
5 5 0 421.44 424.11 11.41 o
0 6 0 2211.29 2159.26 41.00 o
2 6 0 1329.20 1289.53 17.83 o
4 6 0 880.67 883.14 16.48 o
6 6 0 749.87 704.41 16.66 o
1 7 0 255.45 265.54 5.12 o
3 7 0 411.90 436.73 8.10 o
5 7 0 172.59 176.95 4.04 o
0 8 0 727.84 754.75 22.60 o
2 8 0 439.23 447.38 9.18 o
4 8 0 309.46 302.53 6.31 o
1 9 0 295.85 289.88 6.17 o
0 0 1 31.93 36.24 1.23 o
0 1 1 1088.82 1178.96 19.05 o
1 1 1 3960.94 4114.25 70.50 o
0 2 1 606.50 642.09 10.36 o
1 2 1 2772.41 2931.53 38.14 o
2 2 1 1332.46 1386.30 24.83 o
0 3 1 126.67 119.18 2.14 o
1 3 1 1529.93 1565.24 18.92 o
2 3 1 657.50 652.56 8.45 o
3 3 1 673.63 651.88 9.79 o
0 4 1 388.02 357.59 5.07 o
1 4 1 1427.60 1393.29 12.41 o
2 4 1 729.26 673.74 5.86 o
3 4 1 589.15 563.94 5.29 o
4 4 1 483.21 476.91 6.34 o
0 5 1 527.99 498.28 6.27 o
1 5 1 1081.18 1032.93 8.57 o
2 5 1 734.48 696.70 6.27 o
3 5 1 593.89 561.92 5.31 o
4 5 1 528.16 519.32 5.23 o
5 5 1 492.49 478.22 8.98 o
0 6 1 146.15 142.45 2.49 o
1 6 1 309.38 305.59 3.14 o
2 6 1 251.74 245.62 2.63 o
3 6 1 141.68 144.70 2.09 o
4 6 1 180.26 191.45 2.77 o
5 6 1 174.74 171.89 2.58 o
6 6 1 63.83 62.26 1.91 o
0 7 1 342.41 361.06 6.42 o
1 7 1 580.33 601.91 7.35 o
2 7 1 465.66 484.75 6.22 o
3 7 1 357.76 359.08 4.58 o
4 7 1 343.83 351.72 4.97 o
5 7 1 295.40 287.04 4.11 o
0 8 1 117.69 126.25 2.81 o
1 8 1 262.56 269.55 3.63 o
2 8 1 160.58 162.18 2.48 o
3 8 1 120.45 123.73 2.14 o
4 8 1 118.64 119.11 2.37 o
0 9 1 43.46 44.01 1.80 o
1 9 1 158.77 152.70 2.66 o
0 0 2 60.13 52.22 2.95 o
0 1 2 3403.29 3363.91 59.17 o
1 1 2 3.83 3.50 0.29 o
0 2 2 38.20 41.03 1.02 o
1 2 2 1314.28 1312.31 15.30 o
2 2 2 82.45 87.45 1.71 o
0 3 2 3704.14 3726.47 55.11 o
1 3 2 103.21 111.99 1.24 o
2 3 2 1896.52 1832.44 15.08 o
3 3 2 87.40 93.74 1.50 o
0 4 2 91.49 100.13 1.34 o
1 4 2 902.09 851.13 6.72 o
2 4 2 69.15 72.50 0.86 o
3 4 2 1233.17 1192.34 9.87 o
4 4 2 48.70 49.92 1.19 o
0 5 2 1375.55 1371.04 15.77 o
1 5 2 4.40 6.20 0.33 o
2 5 2 739.49 758.51 6.45 o
3 5 2 16.05 15.79 0.52 o
4 5 2 510.93 535.34 6.42 o
5 5 2 3.26 3.64 0.67 o
0 6 2 0.26 1.60 0.48 o
1 6 2 903.56 899.61 10.15 o
2 6 2 2.19 2.87 0.45 o
3 6 2 1046.06 1079.32 12.58 o
4 6 2 7.23 8.15 0.54 o
5 6 2 498.94 492.04 6.31 o
6 6 2 0.01 0.73 0.66 o
0 7 2 554.14 598.94 9.40 o
1 7 2 0.09 0.95 0.39 o
2 7 2 318.13 341.29 4.41 o
3 7 2 5.28 5.62 0.55 o
4 7 2 222.55 213.56 3.12 o
5 7 2 0.45 0.72 0.45 o
0 8 2 2.58 1.80 0.61 o
1 8 2 302.15 297.78 4.06 o
2 8 2 9.50 10.14 0.52 o
3 8 2 361.21 352.61 4.89 o
0 0 3 385.48 353.54 12.30 o
0 1 3 842.67 775.38 11.79 o
1 1 3 984.18 925.20 13.47 o
0 2 3 799.88 768.16 8.92 o
1 2 3 855.51 794.47 6.36 o
2 2 3 1279.63 1225.24 14.02 o
0 3 3 617.67 588.46 6.81 o
1 3 3 287.79 271.42 2.44 o
2 3 3 656.04 633.84 5.29 o
3 3 3 39.23 45.78 1.31 o
0 4 3 645.28 671.87 7.98 o
1 4 3 543.42 564.58 4.82 o
2 4 3 976.15 983.31 8.46 o
3 4 3 386.54 386.55 3.75 o
4 4 3 764.07 785.44 11.83 o
0 5 3 372.41 373.33 5.34 o
1 5 3 405.77 427.07 4.75 o
2 5 3 432.78 451.86 4.60 o
3 5 3 132.12 143.35 2.15 o
4 5 3 298.80 302.43 3.62 o
5 5 3 185.69 177.79 3.31 o
0 6 3 137.00 144.09 3.08 o
1 6 3 321.72 359.40 4.21 o
2 6 3 255.15 268.98 3.25 o
3 6 3 217.79 226.78 3.12 o
4 6 3 219.67 223.26 3.07 o
5 6 3 159.52 151.69 2.33 o
0 7 3 210.63 212.77 4.21 o
1 7 3 269.81 282.02 3.71 o
2 7 3 218.97 212.61 2.97 o
3 7 3 112.23 110.91 1.96 o
4 7 3 158.61 149.57 2.41 o
0 8 3 149.29 142.87 3.38 o
1 8 3 157.40 154.33 2.69 o
2 8 3 215.07 203.88 4.30 o
0 0 4 1237.16 1205.99 34.53 o
0 1 4 0.13 1.41 0.43 o
1 1 4 1163.55 1089.88 14.15 o
0 2 4 910.42 874.73 10.99 o
1 2 4 20.60 21.31 0.55 o
2 2 4 561.12 551.72 7.20 o
0 3 4 46.23 47.48 1.41 o
1 3 4 1148.10 1133.83 10.48 o
2 3 4 3.65 4.12 0.40 o
3 3 4 1276.47 1328.76 19.66 o
0 4 4 655.57 696.51 11.14 o
1 4 4 32.98 34.19 0.98 o
2 4 4 377.96 397.03 4.64 o
3 4 4 0.01 0.13 0.39 o
4 4 4 250.34 251.87 4.31 o
0 5 4 1.64 0.79 0.56 o
1 5 4 576.98 602.22 6.70 o
2 5 4 5.83 7.11 0.52 o
3 5 4 644.40 667.18 7.79 o
4 5 4 10.43 11.16 0.54 o
5 5 4 326.13 317.68 7.62 o
0 6 4 510.49 540.87 9.70 o
1 6 4 1.04 1.91 0.41 o
2 6 4 349.78 353.78 5.07 o
3 6 4 20.02 20.37 0.70 o
4 6 4 247.95 230.85 3.90 o
0 7 4 0.76 1.60 0.61 o
1 7 4 296.00 280.73 4.55 o
2 7 4 10.62 11.84 0.66 o
0 0 5 625.98 625.29 25.78 o
0 1 5 265.89 264.28 5.24 o
1 1 5 207.94 222.26 4.69 o
0 2 5 504.28 495.67 9.78 o
1 2 5 414.99 432.02 5.86 o
2 2 5 387.15 393.64 7.53 o
0 3 5 76.51 79.52 2.09 o
1 3 5 216.68 224.98 3.20 o
2 3 5 166.59 174.87 2.54 o
3 3 5 233.66 227.94 4.59 o
0 4 5 344.19 347.67 6.62 o
1 4 5 350.80 352.49 4.41 o
2 4 5 258.66 266.40 3.62 o
3 4 5 144.83 144.64 2.23 o
4 4 5 175.17 173.62 3.87 o
0 5 5 122.88 125.28 2.80 o
1 5 5 119.25 122.36 1.94 o
2 5 5 209.26 207.91 3.01 o
3 5 5 128.32 119.87 2.24 o
0 6 5 256.84 248.21 7.73 o
1 6 5 91.54 87.80 2.24 o
0 0 6 57.05 60.09 3.72 o
0 1 6 408.72 402.70 8.63 o
1 1 6 44.65 41.63 2.23 o
0 2 6 10.98 10.74 0.92 o
1 2 6 330.95 322.11 5.31 o
2 2 6 0.86 1.40 0.55 o
0 3 6 376.50 377.35 9.90 o
1 3 6 2.87 2.85 0.45 o
2 3 6 308.68 291.11 4.99 o