#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:53:26 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180928 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200845.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_2200845_Fobs
loop_
_publ_author_name
'Smith, Christopher B.'
'Lincoln, Stephen F.'
'Taylor, Max R.'
'Wainwright, Kevin P.'
_publ_section_title
;
 {\D-1,4,7,10-Tetrakis[(<i>S</i>)-2-hydroxypropyl-\k<i>O</i>]-1,4,7,10-tetraazacyclododecane-\k^4^<i>N</i>}cadmium(II)
 salicylate perchlorate hemihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m33
_journal_page_last               m35
_journal_volume                  58
_journal_year                    2002
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Cd(C20 H44 N4 O4)(C7 H5 O3)]Cl O4.H2 O'
_chemical_formula_moiety
'C20 H44 Cd1 N4 O4 2+, C7 H5 O3 -, Cl O4 -, H2 O'
_chemical_formula_sum            'C27 H51 Cd1 Cl1 N4 O12'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 107.470(10)
_cell_angle_gamma                90.00000
_cell_length_a                   9.608(2)
_cell_length_b                   12.423(3)
_cell_length_c                   14.549(4)
_cod_data_source_file            cf6134Isup2.hkl
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     p_2y1
_cod_original_sg_symbol_H-M      P_1_21_1
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
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
0 0 2 4763.38 4391.41 47.889 o
0 0 3 227.679 178.464 19.544 o
0 0 4 19418.1 20871.9 228.621 o
0 0 5 54.331 55.496 9.329 o
0 0 6 7679.59 7224.48 85.240 o
0 0 7 327.821 281.499 20.899 o
0 0 8 9399.15 8536.81 109.004 o
0 0 9 13.224 4.291 17.961 o
0 0 10 2039.58 1901.17 50.617 o
0 0 11 1653.43 1581.10 56.651 o
0 0 12 1978.85 1972.79 57.669 o
0 0 13 924.509 877.064 53.876 o
0 0 14 2253.87 2075.85 68.171 o
0 0 15 15.666 2.847 43.397 o
0 0 16 357.772 378.742 83.509 o
0 -1 -1 19999.8 24333.8 201.785 o
0 1 2 147.149 162.300 10.945 o
0 -1 -2 153.323 164.913 7.697 o
0 1 3 8017.95 7575.98 51.342 o
0 -1 -3 8054.69 7550.86 160.829 o
0 1 4 593.473 573.499 31.311 o
0 -1 -4 598.849 572.534 39.078 o
0 1 5 7099.21 6893.62 212.519 o
0 -1 -5 7166.76 6932.79 229.621 o
0 1 6 289.232 325.960 17.676 o
0 -1 -6 295.520 306.431 15.796 o
0 1 7 11043.8 10579.2 86.931 o
0 -1 -7 11097.5 10463.2 118.045 o
0 1 8 279.056 243.037 15.970 o
0 -1 -8 309.732 242.642 17.773 o
0 1 9 2442.87 2366.95 68.514 o
0 -1 -9 2504.68 2259.64 103.380 o
0 1 10 49.826 26.033 25.458 o
0 -1 -10 54.987 33.839 26.950 o
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0 -1 -11 2084.36 1902.15 75.746 o
0 1 12 378.890 400.910 37.006 o
0 -1 -12 387.939 399.792 35.457 o
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0 -1 -13 1568.44 1409.33 61.058 o
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0 -1 -14 115.622 79.178 40.636 o
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0 -2 -2 56.158 99.702 8.240 o
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0 -2 -3 6294.82 6535.01 121.531 o
0 2 4 17593.4 19487.0 360.379 o
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0 2 5 269.688 247.546 14.951 o
0 -2 -5 273.973 247.488 16.763 o
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0 -2 -7 789.266 700.088 22.792 o
0 2 8 3154.02 3096.99 42.307 o
0 -2 -8 3183.34 2915.09 34.704 o
0 2 9 159.566 140.881 25.655 o
0 -2 -9 166.025 137.226 17.037 o
0 2 10 4487.17 4075.42 152.526 o
0 -2 -10 4399.54 3920.15 89.469 o
0 2 11 .649 8.171 30.939 o
0 -2 -11 .057 7.674 30.956 <
0 2 12 1238.71 1141.70 55.509 o
0 -2 -12 1108.86 1117.20 83.541 o
0 2 13 534.315 449.027 44.710 o
0 -2 -13 492.875 441.928 42.800 o
0 2 14 2589.00 2233.54 105.795 o
0 -2 -14 2293.55 2184.55 78.124 o
0 -2 -15 .052 10.395 44.399 <
0 -2 -16 436.571 459.783 52.550 o
0 -2 -17 90.325 64.752 70.927 o
0 3 1 6770.39 7178.25 83.938 o
0 -3 -1 6807.23 7185.96 155.382 o
0 3 2 721.705 737.087 64.541 o
0 -3 -2 753.683 724.777 14.154 o
0 3 3 15303.4 15638.8 272.460 o
0 -3 -3 14906.4 15539.9 219.447 o
0 3 4 542.247 559.902 27.617 o
0 -3 -4 577.069 561.621 19.700 o
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0 -3 -5 5022.50 4299.94 134.943 o
0 3 6 65.814 102.853 12.502 o
0 -3 -6 62.695 93.437 11.261 o
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0 -3 -7 2568.42 2517.53 46.885 o
0 3 8 184.453 160.899 26.154 o
0 -3 -8 189.554 162.129 19.807 o
0 3 9 1784.84 1682.08 47.496 o
0 -3 -9 1780.54 1578.32 30.157 o
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0 -3 -10 947.310 946.437 54.682 o
0 3 11 2637.71 2616.65 131.586 o
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0 3 12 273.739 302.490 41.250 o
0 -3 -12 277.214 303.174 38.139 o
0 3 13 784.461 623.491 79.691 o
0 -3 -13 549.011 573.258 43.118 o
0 -3 -14 22.804 1.240 38.823 o
0 -3 -15 748.822 586.635 57.277 o
0 -3 -16 119.356 118.439 46.569 o
0 -3 -17 839.799 772.921 65.005 o
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0 -4 0 26641.4 26374.4 460.873 o
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0 4 2 1014.69 968.557 28.484 o
0 -4 -2 1054.16 910.430 19.455 o
0 4 3 1204.24 1259.76 102.853 o
0 -4 -3 1317.56 1234.11 33.800 o
0 4 4 11224.8 12102.4 286.757 o
0 -4 -4 11232.8 11889.1 313.042 o
0 4 5 302.521 257.324 36.183 o
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0 4 7 403.966 346.799 30.599 o
0 -4 -7 406.511 349.988 23.621 o
0 4 8 1685.43 1580.76 47.814 o
0 -4 -8 1622.56 1560.27 39.497 o
0 4 9 358.563 312.640 43.007 o
0 -4 -9 314.016 298.400 19.261 o
0 4 10 3326.91 3037.73 64.078 o
0 -4 -10 3235.52 2980.98 124.516 o
0 4 11 461.886 495.998 40.462 o
0 -4 -11 401.862 492.115 36.309 o
0 4 12 1296.16 1288.26 83.322 o
0 -4 -12 1208.76 1247.45 89.143 o
0 -4 -13 147.688 166.561 37.832 o
0 -4 -14 922.163 743.953 58.179 o
0 -4 -15 39.406 33.952 43.777 o
0 -4 -16 428.955 360.122 57.259 o
0 5 1 284.549 315.222 18.724 o
0 -5 -1 317.432 256.630 10.075 o
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0 -5 -2 364.610 328.542 14.175 o
0 5 3 6365.64 6369.39 62.743 o
0 -5 -3 6368.74 6087.69 76.971 o
0 5 4 922.276 810.702 66.889 o
0 -5 -4 872.450 821.425 42.917 o
0 5 5 68.506 61.743 35.620 o
0 -5 -5 85.959 18.667 12.093 o
0 5 6 505.642 534.274 34.790 o
0 -5 -6 549.326 525.343 22.245 o
0 5 7 2327.16 2236.36 52.990 o
0 -5 -7 2308.83 2238.70 30.670 o
0 5 8 204.863 219.446 32.425 o
0 -5 -8 221.961 219.924 19.027 o
0 5 9 726.171 609.284 48.693 o
0 -5 -9 716.191 622.793 31.937 o
0 5 10 186.751 182.140 33.336 o
0 -5 -10 172.166 173.765 32.433 o
0 -5 -11 2646.32 2724.18 61.508 o
0 -5 -12 1.170 21.344 31.924 o
0 -5 -13 320.505 320.444 40.822 o
0 -5 -14 18.275 12.488 39.343 o
0 -5 -15 513.721 445.025 83.948 o
0 -5 -16 149.881 151.423 49.427 o
0 6 0 11870.4 13100.6 119.943 o
0 -6 0 12644.1 13128.1 194.457 o
0 6 1 768.231 759.674 33.159 o
0 -6 -1 810.904 745.079 17.112 o
0 6 2 2229.02 2082.26 44.088 o
0 -6 -2 2242.66 1987.81 32.771 o
0 6 3 38.232 50.200 20.343 o
0 -6 -3 35.546 43.498 10.363 o
0 6 4 1729.52 2017.41 125.704 o
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0 6 6 2694.00 2466.28 187.335 o
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0 6 7 25.352 25.069 29.002 o
0 -6 -7 45.946 27.335 14.935 o
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0 -6 -15 .001 11.485 42.622 <
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11 1 -5 173.967 161.399 41.442 o
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11 1 -4 67.756 74.276 37.310 o
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11 1 -3 382.882 370.605 43.257 o
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11 1 -2 290.120 257.864 43.758 o
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11 1 -1 504.304 439.345 50.144 o
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11 1 0 9.970 30.116 39.877 o
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11 1 1 456.815 382.346 59.283 o
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11 2 -11 44.373 34.556 43.369 o
11 2 -10 601.995 542.957 48.693 o
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11 2 -9 340.513 280.000 42.970 o
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11 2 -8 334.638 263.158 44.047 o
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11 2 -7 126.410 105.812 46.763 o
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11 2 -5 37.398 47.196 42.506 o
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11 2 -4 403.747 389.160 45.761 o
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11 2 -3 12.006 25.147 41.755 o
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11 2 -2 410.157 356.777 51.082 o
-11 -2 2 426.030 377.448 49.017 o
11 2 -1 .311 4.355 43.570 <
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11 2 0 597.920 551.813 44.517 o
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11 2 1 21.510 35.741 38.218 o
-11 -2 -1 65.460 35.933 41.629 o
11 3 -11 356.904 320.301 46.405 o
11 3 -10 70.191 40.996 41.705 o
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11 3 -9 371.093 329.896 48.438 o
-11 -3 9 340.364 318.687 36.872 o
11 3 -8 34.881 22.098 41.066 o
-11 -3 8 60.565 27.798 32.427 o
11 3 -7 705.932 595.423 48.055 o
-11 -3 7 660.577 613.470 46.951 o
11 3 -6 64.163 48.715 38.087 o
-11 -3 6 66.726 51.536 29.860 o
11 3 -5 328.422 321.352 42.288 o
-11 -3 5 371.976 310.156 34.243 o
11 3 -4 20.466 7.605 35.986 o
-11 -3 4 8.063 11.680 27.983 o
11 3 -3 628.307 522.886 46.353 o
-11 -3 3 612.566 525.124 45.449 o
11 3 -2 190.946 161.433 37.508 o
-11 -3 2 149.627 160.442 31.050 o
11 3 -1 559.088 452.461 47.222 o
-11 -3 1 484.883 468.733 44.759 o
11 3 0 12.192 52.245 38.054 o
-11 -3 0 35.765 44.528 32.928 o
11 3 1 491.626 433.491 72.930 o
11 4 -10 842.166 713.880 63.045 o
-11 -4 10 795.317 688.491 54.337 o
11 4 -9 77.845 42.854 44.029 o
-11 -4 9 81.383 53.816 35.244 o
11 4 -8 329.234 260.894 56.278 o
-11 -4 8 304.924 244.205 35.557 o
11 4 -7 .219 5.329 39.564 <
-11 -4 7 .262 10.663 27.795 <
11 4 -6 950.544 816.567 66.201 o
-11 -4 6 913.688 810.246 42.882 o
11 4 -5 57.422 67.591 39.459 o
11 4 -4 746.556 646.827 51.238 o
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11 4 -3 67.085 52.173 40.192 o
-11 -4 3 51.870 49.168 27.920 o
11 4 -2 607.204 493.824 44.966 o
-11 -4 2 510.899 504.111 40.127 o
11 4 -1 14.379 17.281 41.868 o
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11 4 0 649.379 505.896 50.980 o
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11 5 -9 324.006 305.371 48.861 o
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11 5 -8 .161 8.774 43.154 <
-11 -5 8 22.750 10.147 31.300 o
11 5 -7 620.933 563.387 50.300 o
11 5 -6 76.601 58.033 42.800 o
11 5 -5 279.186 266.202 47.292 o
11 5 -4 66.583 80.034 43.006 o
11 5 -3 485.759 483.713 45.455 o
11 5 -2 120.478 83.457 42.464 o
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11 5 -1 310.374 325.641 46.011 o
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11 6 -7 40.162 27.757 69.175 o
11 6 -6 640.113 541.499 54.299 o
11 6 -5 230.059 210.423 47.552 o
11 6 -4 413.776 345.670 50.082 o
11 6 -3 .115 53.231 60.911 <