#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015136.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_2015136_Fobs
loop_
_publ_author_name
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 One-dimensional zinc-based coordination polymers incorporating cyanate
 anions
;
_journal_coeditor_code           FG1873
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m519
_journal_page_last               m522
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.2345
_cell_length_b                   10.2345
_cell_length_c                   7.0799
_exptl_crystal_F_000             332.00
_reflns_d_resolution_high        0.6990
_[local]_cod_data_source_file    fg1873Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' cm0512 in P6(3)/mmc'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            121.28
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
-1 2 0 14281.31 13342.46 130.72 o
0 2 0 1356.29 1508.29 10.44 o
-1 3 0 361.61 383.09 2.05 o
0 3 0 1447.52 1285.80 9.84 o
-2 4 0 4231.63 4203.41 30.27 o
-1 4 0 4.91 10.04 0.48 o
0 4 0 1215.96 1239.32 9.58 o
-2 5 0 427.79 481.55 2.74 o
-1 5 0 3490.89 3558.82 17.73 o
0 5 0 413.20 475.64 4.07 o
-3 6 0 5224.96 5484.22 41.03 o
-2 6 0 82.77 73.73 0.84 o
-1 6 0 319.20 314.53 2.06 o
0 6 0 3508.81 3588.13 29.84 o
-3 7 0 343.25 371.69 2.57 o
-2 7 0 3483.44 3569.64 19.94 o
-1 7 0 6.81 9.29 0.60 o
0 7 0 2.58 2.24 0.99 o
-4 8 0 3788.95 3790.07 32.98 o
-3 8 0 332.47 308.88 2.60 o
-2 8 0 11.57 13.53 0.74 o
-1 8 0 1182.97 1129.72 7.56 o
0 8 0 446.37 498.88 6.18 o
-4 9 0 102.91 120.11 1.96 o
-3 9 0 1603.86 1541.06 12.73 o
-2 9 0 453.99 449.60 4.18 o
-1 9 0 8.93 11.63 1.28 o
0 9 0 810.99 791.58 10.70 o
-5 10 0 1423.86 1330.96 16.69 o
-4 10 0 209.26 213.31 3.64 o
-3 10 0 28.50 39.55 1.68 o
-2 10 0 781.86 771.37 7.42 o
-1 10 0 81.65 67.82 2.19 o
0 10 0 11.80 8.30 2.47 o
-5 11 0 112.18 109.86 2.79 o
-4 11 0 846.60 856.75 9.71 o
-3 11 0 1.17 2.03 1.94 o
-2 11 0 39.71 40.32 2.34 o
-1 11 0 459.32 489.16 6.70 o
0 11 0 36.55 29.88 3.89 o
-6 12 0 609.83 614.15 11.80 o
-5 12 0 2.06 5.14 2.13 o
-4 12 0 81.33 67.56 2.88 o
-3 12 0 332.13 357.60 7.27 o
-2 12 0 1.18 1.64 2.61 o
-1 12 0 38.24 38.68 3.62 o
0 12 0 461.10 463.69 30.72 o
-6 13 0 29.68 23.62 2.78 o
-5 13 0 280.89 312.49 7.23 o
-4 13 0 4.74 5.84 2.86 o
-3 13 0 67.72 60.22 3.79 o
-2 13 0 450.71 448.43 10.50 o
-1 13 0 37.43 35.96 4.28 o
-7 14 0 166.95 138.36 10.85 o
-6 14 0 5.50 8.23 3.04 o
-5 14 0 42.28 37.97 3.48 o
-4 14 0 228.19 260.60 7.34 o
0 1 1 1051.39 1128.71 6.21 o
0 2 1 403.25 448.62 2.41 o
-1 3 1 3419.82 3508.71 12.97 o
0 3 1 629.07 692.37 3.75 o
-1 4 1 408.38 378.32 1.58 o
0 4 1 2660.50 2822.80 14.62 o
-2 5 1 2919.75 2974.45 10.85 o
-1 5 1 135.19 164.67 0.83 o
0 5 1 626.52 625.25 3.64 o
-2 6 1 750.92 709.91 2.89 o
-1 6 1 866.73 864.40 3.57 o
0 6 1 14.51 13.50 0.57 o
-3 7 1 580.61 571.98 2.64 o
-2 7 1 3.14 7.92 0.40 o
-1 7 1 700.50 737.68 3.34 o
0 7 1 300.43 267.59 2.21 o
-3 8 1 304.72 300.60 1.78 o
-2 8 1 74.61 70.95 0.80 o
-1 8 1 8.53 7.54 0.59 o
0 8 1 579.47 615.83 5.51 o
-4 9 1 28.85 31.42 0.90 o
-3 9 1 72.68 78.17 1.34 o
-2 9 1 388.50 376.98 3.29 o
-1 9 1 627.07 657.00 4.43 o
0 9 1 157.47 166.69 3.18 o
-4 10 1 150.05 152.65 1.93 o
-3 10 1 235.39 261.53 2.75 o
-2 10 1 23.56 31.71 1.17 o
-1 10 1 350.32 309.03 3.03 o
0 10 1 252.85 268.44 4.49 o
-5 11 1 254.39 255.75 3.00 o
-4 11 1 1.17 2.79 1.17 o
-3 11 1 230.50 221.87 2.98 o
-2 11 1 153.36 178.96 3.07 o
-1 11 1 0.13 -0.25 1.49 o
0 11 1 54.86 56.54 2.98 o
-5 12 1 261.93 294.25 3.59 o
-4 12 1 220.89 197.02 3.61 o
-3 12 1 5.99 9.76 1.76 o
-2 12 1 98.31 105.06 2.67 o
-1 12 1 61.87 57.46 2.46 o
0 12 1 7.26 12.06 3.66 o
-6 13 1 203.35 189.16 3.19 o
-5 13 1 8.66 13.01 1.91 o
-4 13 1 61.15 67.14 2.60 o
-3 13 1 98.11 108.41 3.33 o
-2 13 1 14.56 18.91 2.95 o
-1 13 1 23.66 25.26 3.30 o
-6 14 1 48.43 51.26 2.61 o
-5 14 1 172.40 174.15 3.96 o
-4 14 1 5.75 4.32 2.81 o
0 0 2 14710.04 15283.02 158.11 o
0 1 2 216.64 229.41 1.33 o
-1 2 2 488.59 472.65 2.72 o
0 2 2 2997.14 3155.92 17.14 o
-1 3 2 862.84 804.77 3.12 o
0 3 2 62.94 75.31 0.73 o
-2 4 2 426.22 404.16 2.42 o
-1 4 2 1464.19 1440.73 5.47 o
0 4 2 921.44 889.57 5.14 o
-2 5 2 1019.37 962.39 3.85 o
-1 5 2 201.23 188.80 1.00 o
0 5 2 75.68 61.87 0.76 o
-3 6 2 768.82 743.72 4.55 o
-2 6 2 641.22 617.29 2.63 o
-1 6 2 525.89 523.55 2.40 o
0 6 2 484.87 506.07 3.58 o
-3 7 2 676.96 660.16 2.97 o
-2 7 2 381.23 399.00 2.00 o
-1 7 2 83.63 77.74 0.79 o
0 7 2 210.55 206.41 1.94 o
-4 8 2 363.57 382.53 2.89 o
-3 8 2 417.26 418.77 2.25 o
-2 8 2 208.95 191.03 1.50 o
-1 8 2 110.28 104.63 1.23 o
0 8 2 592.66 637.12 5.89 o
-4 9 2 184.93 199.39 2.09 o
-3 9 2 89.81 84.94 1.38 o
-2 9 2 534.33 557.93 4.03 o
-1 9 2 264.16 263.09 2.37 o
0 9 2 157.30 151.93 3.80 o
-5 10 2 88.78 74.64 1.95 o
-4 10 2 298.72 325.75 2.97 o
-3 10 2 140.34 145.74 2.09 o
-2 10 2 116.06 111.25 1.85 o
-1 10 2 142.49 142.46 2.15 o
0 10 2 117.69 102.49 3.07 o
-5 11 2 189.70 198.25 2.50 o
-4 11 2 143.10 148.44 2.18 o
-3 11 2 42.37 44.39 1.71 o
-2 11 2 122.59 121.54 2.23 o
-1 11 2 55.39 61.44 1.88 o
0 11 2 79.72 73.21 4.00 o
-6 12 2 143.60 146.68 3.50 o
-5 12 2 48.15 40.95 1.79 o
-4 12 2 101.70 93.27 2.29 o
-3 12 2 42.78 44.18 2.31 o
-2 12 2 35.03 39.95 2.71 o
-1 12 2 39.69 44.93 2.96 o
0 12 2 47.14 41.68 4.51 o
-6 13 2 69.17 71.35 2.85 o
-5 13 2 53.83 61.79 2.65 o
-4 13 2 32.00 27.48 2.57 o
-3 13 2 58.66 57.41 3.97 o
-2 13 2 69.49 70.10 3.96 o
-7 14 2 16.06 9.80 3.76 o
-6 14 2 48.53 55.96 3.34 o
-5 14 2 39.98 33.16 3.16 o
0 1 3 7565.76 8122.37 37.74 o
0 2 3 658.37 673.46 3.63 o
-1 3 3 2330.38 2320.11 8.95 o
0 3 3 45.80 33.04 0.57 o
-1 4 3 982.92 1035.94 4.13 o
0 4 3 1090.45 987.14 5.90 o
-2 5 3 1987.60 2035.86 8.06 o
-1 5 3 95.01 82.15 0.87 o
0 5 3 1524.42 1514.39 8.82 o
-2 6 3 1440.26 1466.50 6.18 o
-1 6 3 867.94 893.86 3.75 o
0 6 3 97.49 90.35 1.31 o
-3 7 3 1437.36 1462.59 6.11 o
-2 7 3 0.27 0.94 0.43 o
-1 7 3 912.69 915.02 4.73 o
0 7 3 459.21 422.28 3.87 o
-3 8 3 1024.08 1007.57 5.83 o
-2 8 3 467.33 437.99 2.89 o
-1 8 3 26.56 34.58 0.87 o
0 8 3 315.55 335.74 3.75 o
-4 9 3 601.11 563.90 4.23 o
-3 9 3 130.43 114.14 1.64 o
-2 9 3 418.04 409.49 4.25 o
-1 9 3 808.04 805.80 5.90 o
0 9 3 4.11 4.96 1.59 o
-4 10 3 498.01 477.03 4.13 o
-3 10 3 465.45 474.68 4.45 o
-2 10 3 0.01 1.67 1.18 o
-1 10 3 246.55 223.10 3.42 o
0 10 3 339.62 331.33 5.76 o
-5 11 3 394.06 382.45 3.97 o
-4 11 3 4.28 4.58 1.33 o
-3 11 3 293.04 296.93 3.96 o
-2 11 3 165.37 176.35 3.22 o
-1 11 3 0.04 0.11 1.80 o
0 11 3 159.37 157.22 6.96 o
-5 12 3 322.55 346.29 5.36 o
-4 12 3 124.75 114.90 2.84 o
-3 12 3 10.15 7.99 2.10 o
-2 12 3 215.52 226.72 4.94 o
-1 12 3 158.44 158.49 3.97 o
0 12 3 0.60 -1.40 3.92 o
-6 13 3 139.84 133.63 3.95 o
-5 13 3 10.21 5.01 2.46 o
-4 13 3 137.31 155.54 4.00 o
-3 13 3 101.52 100.17 5.72 o
0 0 4 5201.82 4820.97 68.78 o
0 1 4 328.95 260.64 1.51 o
-1 2 4 1427.67 1304.76 6.81 o
0 2 4 490.66 512.60 2.92 o
-1 3 4 1.96 2.42 0.28 o
0 3 4 1234.19 1256.02 6.77 o
-2 4 4 2777.76 2904.65 17.00 o
-1 4 4 860.24 821.87 3.63 o
0 4 4 15.62 14.87 0.65 o
-2 5 4 57.33 50.65 0.60 o
-1 5 4 1879.37 1836.56 7.75 o
0 5 4 126.53 155.73 1.94 o
-3 6 4 1754.45 1691.71 10.14 o
-2 6 4 170.71 191.59 1.32 o
-1 6 4 1.24 2.30 0.49 o
0 6 4 1599.67 1554.20 12.50 o
-3 7 4 16.96 19.54 0.67 o
-2 7 4 861.82 852.70 5.22 o
-1 7 4 10.12 11.78 0.64 o
0 7 4 68.14 73.18 2.01 o
-4 8 4 329.68 340.93 4.50 o
-3 8 4 1.39 2.31 0.66 o
-2 8 4 14.40 11.80 0.77 o
-1 8 4 633.51 619.28 4.63 o
0 8 4 36.12 40.20 1.55 o
-4 9 4 6.48 6.38 0.85 o
-3 9 4 210.44 211.25 2.45 o
-2 9 4 38.98 46.99 1.46 o
-1 9 4 242.55 236.66 2.70 o
0 9 4 723.88 706.73 10.51 o
-5 10 4 156.13 146.59 3.60 o
-4 10 4 23.99 33.48 1.36 o
-3 10 4 17.06 20.84 1.37 o
-2 10 4 510.71 509.73 6.54 o
-1 10 4 7.35 5.56 1.44 o
0 10 4 69.36 52.51 3.06 o
-5 11 4 22.55 29.73 1.66 o
-4 11 4 432.80 436.17 4.75 o
-3 11 4 12.23 14.06 1.76 o
-2 11 4 28.93 27.62 2.27 o
-1 11 4 238.33 235.64 6.07 o
0 11 4 13.44 11.39 3.14 o
-6 12 4 474.77 489.18 13.51 o
-5 12 4 37.38 31.39 2.40 o
-4 12 4 2.99 2.49 2.20 o
-3 12 4 247.06 258.20 4.90 o
-2 12 4 17.06 25.02 2.66 o
-1 12 4 1.81 0.03 2.76 o
-6 13 4 14.62 14.70 2.76 o
-5 13 4 281.46 304.09 6.05 o
-4 13 4 55.26 54.22 3.37 o
0 1 5 2123.31 2145.30 11.16 o
0 2 5 142.39 144.22 1.27 o
-1 3 5 446.95 451.52 2.21 o
0 3 5 64.90 45.28 0.75 o
-1 4 5 137.93 161.44 1.08 o
0 4 5 18.22 10.91 0.71 o
-2 5 5 333.39 311.21 1.87 o
-1 5 5 167.03 145.30 1.25 o
0 5 5 296.38 320.29 3.67 o
-2 6 5 428.58 403.84 2.83 o
-1 6 5 76.77 88.47 1.42 o
0 6 5 84.70 88.30 2.09 o
-3 7 5 569.66 583.08 3.69 o
-2 7 5 2.38 6.00 0.85 o
-1 7 5 205.91 198.36 2.02 o
0 7 5 97.97 96.28 2.85 o
-3 8 5 460.79 442.80 3.74 o
-2 8 5 153.05 150.38 2.20 o
-1 8 5 64.52 81.28 1.52 o
0 8 5 13.24 16.36 1.46 o
-4 9 5 279.89 271.92 2.89 o
-3 9 5 93.38 88.03 1.57 o
-2 9 5 71.75 68.55 1.85 o
-1 9 5 281.02 282.93 3.38 o
0 9 5 6.03 6.71 1.92 o
-4 10 5 174.55 162.03 2.73 o
-3 10 5 136.13 147.97 3.42 o
-2 10 5 1.79 1.40 1.58 o
-1 10 5 22.26 24.06 1.99 o
0 10 5 81.43 81.86 3.95 o
-5 11 5 106.96 99.71 2.89 o
-4 11 5 7.41 6.59 1.97 o
-3 11 5 63.60 58.62 2.33 o
-2 11 5 14.56 18.23 2.35 o
-1 11 5 0.18 2.29 2.26 o
-5 12 5 84.16 90.38 3.31 o
-4 12 5 4.36 2.17 2.35 o
-3 12 5 25.34 20.48 2.59 o
0 0 6 2384.58 2300.02 30.18 o
0 1 6 171.50 227.36 1.73 o
-1 2 6 494.55 482.05 3.20 o
0 2 6 910.94 918.14 5.67 o
-1 3 6 316.48 301.63 1.68 o
0 3 6 331.05 351.95 2.84 o
-2 4 6 836.18 908.04 6.25 o
-1 4 6 994.99 898.36 4.53 o
0 4 6 236.54 232.85 2.35 o
-2 5 6 389.12 364.70 2.34 o
-1 5 6 691.56 657.48 3.84 o
0 5 6 398.37 427.59 5.10 o
-3 6 6 650.82 632.96 5.09 o
-2 6 6 478.26 483.77 3.28 o
-1 6 6 207.85 226.90 2.06 o
0 6 6 641.69 592.33 6.22 o
-3 7 6 220.44 233.53 1.99 o
-2 7 6 344.49 343.33 2.94 o
-1 7 6 74.23 73.96 1.44 o
0 7 6 257.15 250.00 3.72 o
-4 8 6 158.58 173.79 3.09 o
-3 8 6 147.09 133.12 1.87 o
-2 8 6 140.61 139.13 2.39 o
-1 8 6 253.17 250.80 3.19 o
0 8 6 178.31 190.93 4.28 o
-4 9 6 62.50 62.52 1.69 o
-3 9 6 104.01 106.50 2.07 o
-2 9 6 197.29 203.86 2.93 o
-1 9 6 330.30 334.44 4.48 o
0 9 6 348.73 340.46 7.22 o
-5 10 6 96.27 85.57 3.46 o
-4 10 6 149.68 155.49 3.54 o
-3 10 6 104.83 115.96 3.28 o
-2 10 6 247.85 251.63 4.88 o
-1 10 6 85.31 79.47 2.68 o
0 10 6 139.92 123.56 5.83 o
-5 11 6 116.52 125.45 3.37 o
-4 11 6 227.68 225.59 4.29 o
-3 11 6 73.06 76.72 2.71 o
-2 11 6 98.67 98.66 3.07 o
0 1 7 714.48 659.16 5.14 o
0 2 7 117.87 107.85 1.68 o
-1 3 7 527.54 505.92 2.86 o
0 3 7 8.78 14.31 1.06 o
-1 4 7 228.44 252.16 1.97 o
0 4 7 319.60 283.99 2.94 o
-2 5 7 516.26 486.98 3.10 o
-1 5 7 0.28 1.09 0.76 o
0 5 7 277.60 291.45 3.17 o
-2 6 7 321.68 291.49 2.60 o
-1 6 7 223.13 241.11 2.21 o
0 6 7 14.27 15.00 1.49 o
-3 7 7 317.48 320.34 3.04 o
-2 7 7 0.01 0.66 1.15 o
-1 7 7 226.70 225.37 2.74 o
0 7 7 134.23 126.05 3.30 o
-3 8 7 203.75 189.27 3.18 o
-2 8 7 102.56 104.72 2.31 o
-1 8 7 1.99 3.10 1.57 o
0 8 7 142.32 159.55 6.11 o
-4 9 7 95.25 95.39 2.90 o
-3 9 7 28.12 24.66 2.39 o
-2 9 7 129.97 132.18 3.03 o
-1 9 7 245.60 237.17 3.75 o
0 9 7 9.39 10.70 4.63 o
-4 10 7 108.83 96.73 2.79 o
-3 10 7 124.29 144.13 3.92 o
-2 10 7 1.40 8.47 7.59 o
0 0 8 1965.99 1873.70 60.69 o
0 1 8 17.71 27.70 1.57 o
-1 2 8 410.39 393.31 4.30 o
0 2 8 60.41 62.51 2.06 o
-1 3 8 9.61 6.70 1.11 o
0 3 8 71.22 84.57 2.30 o
-2 4 8 208.79 241.08 3.34 o
-1 4 8 2.39 0.87 1.06 o
0 4 8 39.71 41.08 2.11 o
-2 5 8 26.71 18.72 1.31 o
-1 5 8 134.74 125.53 2.09 o
0 5 8 43.84 40.44 2.34 o
-3 6 8 319.38 299.65 4.69 o
-2 6 8 5.28 5.16 1.50 o
-1 6 8 30.22 36.97 1.66 o
0 6 8 167.40 162.69 3.89 o
-3 7 8 38.75 43.94 1.91 o
-2 7 8 212.84 215.81 3.24 o
-1 7 8 3.03 4.25 1.59 o
0 7 8 0.73 2.56 2.39 o
-4 8 8 278.88 296.32 6.67 o
-3 8 8 30.17 20.76 2.37 o
-2 8 8 0.79 1.07 2.36 o
-1 8 8 76.99 78.20 2.93 o
0 1 9 172.28 168.49 3.28 o
0 2 9 36.09 35.13 2.86 o
-1 3 9 342.71 350.04 4.68 o
0 3 9 65.28 71.22 3.62 o
-1 4 9 161.00 188.31 3.90 o
0 4 9 471.53 429.73 9.82 o
-2 5 9 432.15 424.15 7.33 o
-1 5 9 37.29 48.72 2.81 o
0 5 9 179.14 194.50 6.77 o
-2 6 9 161.95 148.93 4.06 o
-1 6 9 233.06 257.20 6.58 o
0 0 10 1063.98 1070.21 32.18 o
0 1 10 115.53 142.79 6.35 o
-1 2 10 258.32 233.10 5.46 o
0 2 10 124.87 128.21 5.41 o