#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:54:26 +0200 (Fri 05 de May de 2023) $
#$Revision: 283387 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/23/7062359.cif $
#------------------------------------------------------------------------------
#
# 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_7062359
loop_
_publ_author_name
'Vugrin, Leonarda'
'Halasz, Ivan'
'Geneste, Hervé'
_publ_section_title
;
 Characterization and isolation of an 18-crown-6 complex of potassium
 hydroxide prepared by milling: application to mechanochemical organic
 synthesis
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7466
_journal_page_last               7469
_journal_paper_doi               10.1039/D3NJ00364G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C12 H24 Cl K O7'
_chemical_formula_sum            'C12 H24 Cl K O7'
_chemical_formula_weight         354.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5456(55)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.06245(77)
_cell_length_b                   13.9387(12)
_cell_length_c                   8.01697(67)
_cell_measurement_temperature    293
_cell_volume                     893.15(14)
_computing_cell_refinement       Topas
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Panalytical Aeris benchtop laboratory diffractometer
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.320
_pd_proc_ls_prof_R_factor        0.0832
_pd_proc_ls_prof_wR_factor       0.1079
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     40
_refine_ls_R_Fsqd_factor         0.0396
_cod_data_source_file            d3nj00364g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062359.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7062359
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cl Cl 4 -0.1432(17) 0.0156(11) 0.3738(15) 0.5 6.37(25)
Ow O 4 -0.1293(22) -0.0352(23) 0.32465(77) 0.5 6.37(25)
K K 2 0 0 0 1 6.37(25)
O1 O 4 -0.3276247 -0.04962978 -0.1709365 1 6.37(25)
O2 O 4 -0.06572193 -0.1849616 -0.1316703 1 6.37(25)
O3 O 4 0.2276766 -0.1466364 0.08673314 1 6.37(25)
C1 C 4 -0.3210713 -0.130425 -0.2789619 1 6.37(25)
C2 C 4 -0.2356805 -0.2112861 -0.1836234 1 6.37(25)
C3 C 4 0.03039724 -0.2579449 -0.04516448 1 6.37(25)
C4 C 4 0.2096785 -0.2276675 -0.02130183 1 6.37(25)
C5 C 4 0.3945167 -0.1124043 0.1121854 1 6.37(25)
C6 C 4 -0.4113442 0.02857991 -0.252079 1 6.37(25)
H1 H 4 -0.4313937 -0.1504731 -0.3360093 1 7.65(30)
H2 H 4 -0.2669678 -0.10698 -0.3726994 1 7.65(30)
H3 H 4 -0.2346679 -0.2663653 -0.265251 1 7.65(30)
H4 H 4 -0.2882518 -0.2245667 -0.08140541 1 7.65(30)
H5 H 4 -0.007852217 -0.2685834 0.06712003 1 7.65(30)
H6 H 4 0.01793837 -0.3184538 -0.1118488 1 7.65(30)
H7 H 4 0.2451242 -0.2108941 -0.1322724 1 7.65(30)
H8 H 4 0.280785 -0.2815284 0.03087944 1 7.65(30)
H9 H 4 0.471581 -0.1641959 0.1620738 1 7.65(30)
H10 H 4 0.429162 -0.09087241 0.003177303 1 7.65(30)
H11 H 4 -0.3554603 0.04415503 -0.3624574 1 7.65(30)
H12 H 4 -0.5274708 0.0148206 -0.3064613 1 7.65(30)
loop_
_pd_meas_2theta_corrected
_pd_meas_intensity_total
_pd_calc_intensity_total
4.9749 51 60.1
4.9967 50 60.6
5.0184 68 61.1
5.0401 71 61.5
5.0619 61 62.0
5.0836 73 62.5
5.1053 68 63.0
5.1271 65 63.5
5.1488 58 63.9
5.1705 67 64.4
5.1923 73 64.9
5.2140 58 65.4
5.2357 77 65.8
5.2574 46 66.3
5.2792 68 66.8
5.3009 56 67.2
5.3226 61 67.7
5.3444 66 68.2
5.3661 70 68.6
5.3878 63 69.1
5.4096 74 69.5
5.4313 64 70.0
5.4530 78 70.4
5.4748 59 70.9
5.4965 57 71.4
5.5182 85 71.8
5.5400 68 72.3
5.5617 65 72.7
5.5834 71 73.1
5.6052 65 73.6
5.6269 79 74.0
5.6486 82 74.5
5.6704 68 74.9
5.6921 72 75.3
5.7138 74 75.8
5.7356 69 76.2
5.7573 92 76.6
5.7790 88 77.1
5.8008 100 77.5
5.8225 94 77.9
5.8442 75 78.3
5.8660 101 78.8
5.8877 80 79.2
5.9094 104 79.6
5.9312 69 80.0
5.9529 89 80.4
5.9746 91 80.8
5.9964 93 81.2
6.0181 81 81.6
6.0398 80 82.0
6.0616 90 82.4
6.0833 85 82.8
6.1050 99 83.2
6.1268 86 83.6
6.1485 84 84.0
6.1702 86 84.4
6.1920 95 84.8
6.2137 100 85.2
6.2354 80 85.5
6.2572 87 85.9
6.2789 83 86.3
6.3006 81 86.7
6.3224 89 87.0
6.3441 77 87.4
6.3658 97 87.8
6.3876 91 88.1
6.4093 94 88.5
6.4310 85 88.9
6.4528 96 89.2
6.4745 76 89.6
6.4962 103 89.9
6.5180 84 90.3
6.5397 86 90.6
6.5614 105 91.0
6.5832 104 91.3
6.6049 93 91.6
6.6266 95 92.0
6.6484 87 92.3
6.6701 93 92.6
6.6918 80 93.0
6.7136 87 93.3
6.7353 99 93.6
6.7570 100 93.9
6.7788 100 94.2
6.8005 88 94.6
6.8222 103 94.9
6.8439 99 95.2
6.8657 110 95.5
6.8874 92 95.8
6.9091 81 96.1
6.9309 107 96.4
6.9526 93 96.7
6.9743 113 97.0
6.9961 97 97.3
7.0178 116 97.6
7.0395 101 97.8
7.0613 98 98.1
7.0830 112 98.4
7.1047 122 98.7
7.1265 102 98.9
7.1482 101 99.2
7.1699 106 99.5
7.1917 100 99.8
7.2134 106 100.0
7.2351 89 100.3
7.2569 80 100.5
7.2786 106 100.8
7.3003 105 101.0
7.3221 119 101.3
7.3438 120 101.5
7.3655 105 101.8
7.3873 104 102.0
7.4090 100 102.3
7.4307 91 102.5
7.4525 84 102.7
7.4742 89 103.0
7.4959 94 103.2
7.5177 110 103.4
7.5394 116 103.6
7.5611 124 103.9
7.5829 118 104.1
7.6046 103 104.3
7.6263 119 104.5
7.6481 105 104.7
7.6698 116 104.9
7.6915 109 105.1
7.7133 94 105.3
7.7350 113 105.5
7.7567 110 105.7
7.7785 102 105.9
7.8002 104 106.1
7.8219 101 106.3
7.8437 80 106.5
7.8654 92 106.6
7.8871 104 106.8
7.9089 95 107.0
7.9306 86 107.2
7.9523 101 107.4
7.9741 110 107.5
7.9958 108 107.7
8.0175 107 107.9
8.0393 125 108.0
8.0610 92 108.2
8.0827 114 108.3
8.1045 121 108.5
8.1262 121 108.6
8.1479 125 108.8
8.1697 122 108.9
8.1914 120 109.1
8.2131 109 109.2
8.2349 105 109.4
8.2566 108 109.5
8.2783 108 109.6
8.3001 107 109.8
8.3218 91 109.9
8.3435 108 110.0
8.3653 105 110.2
8.3870 127 110.3
8.4087 98 110.4
8.4304 111 110.5
8.4522 113 110.6
8.4739 118 110.7
8.4956 109 110.9
8.5174 129 111.0
8.5391 102 111.1
8.5608 104 111.2
8.5826 99 111.3
8.6043 114 111.4
8.6260 133 111.5
8.6478 97 111.6
8.6695 99 111.7
8.6912 106 111.8
8.7130 99 111.8
8.7347 114 111.9
8.7564 123 112.0
8.7782 91 112.1
8.7999 112 112.2
8.8216 123 112.3
8.8434 92 112.3
8.8651 111 112.4
8.8868 98 112.5
8.9086 110 112.5
8.9303 134 112.6
8.9520 126 112.7
8.9738 125 112.7
8.9955 143 112.8
9.0172 137 112.9
9.0390 117 112.9
9.0607 119 113.0
9.0824 114 113.0
9.1042 133 113.1
9.1259 124 113.1
9.1476 106 113.2
9.1694 111 113.2
9.1911 105 113.3
9.2128 126 113.4
9.2346 107 113.4
9.2563 93 113.5
9.2780 104 113.5
9.2998 115 113.6
9.3215 123 113.7
9.3432 136 113.7
9.3650 115 113.8
9.3867 113 113.9
9.4084 135 114.0
9.4302 138 114.1
9.4519 135 114.2
9.4736 119 114.4
9.4954 133 114.7
9.5171 115 115.0
9.5388 114 115.0
9.5606 115 115.1
9.5823 91 115.2
9.6040 133 115.2
9.6258 139 115.3
9.6475 101 115.4
9.6692 89 115.5
9.6910 116 115.6
9.7127 123 115.7
9.7344 96 115.8
9.7562 113 115.9
9.7779 123 116.0
9.7996 106 116.1
9.8214 135 116.3
9.8431 127 116.5
9.8648 108 116.7
9.8866 118 116.9
9.9083 113 117.2
9.9300 134 117.7
9.9518 121 117.9
9.9735 121 118.1
9.9952 107 118.3
10.0169 115 118.5
10.0387 115 118.7
10.0604 100 119.0
10.0821 120 119.3
10.1039 111 119.6
10.1256 125 119.9
10.1473 104 120.3
10.1691 119 120.7
10.1908 123 121.2
10.2125 136 121.7
10.2343 126 122.3
10.2560 149 123.0
10.2777 126 123.7
10.2995 117 124.6
10.3212 128 125.5
10.3429 133 126.7
10.3647 137 128.1
10.3864 134 129.9
10.4081 129 132.2
10.4299 135 135.4
10.4516 168 139.7
10.4733 151 145.6
10.4951 144 153.5
10.5168 161 163.6
10.5385 136 175.8
10.5603 179 190.1
10.5820 198 206.3
10.6037 198 224.5
10.6255 217 244.7
10.6472 230 267.0
10.6689 265 291.7
10.6907 279 319.2
10.7124 313 350.0
10.7341 313 384.7
10.7559 365 424.5
10.7776 396 470.7
10.7993 464 525.4
10.8211 557 591.4
10.8428 611 672.4
10.8645 737 771.7
10.8863 862 890.0
10.9080 991 1019.9
10.9297 1094 1142.4
10.9515 1138 1225.9
10.9732 1146 1232.0
10.9949 1088 1137.0
11.0167 946 957.4
11.0384 759 748.5
11.0601 552 558.4
11.0819 419 411.2
11.1036 347 309.8
11.1253 224 245.8
11.1471 184 208.0
11.1688 185 185.2
11.1905 179 170.9
11.2123 137 161.2
11.2340 144 154.2
11.2557 158 148.5
11.2775 152 143.9
11.2992 137 140.1
11.3209 117 137.0
11.3427 138 134.4
11.3644 125 132.2
11.3861 109 130.3
11.4079 121 128.7
11.4296 121 127.3
11.4513 132 126.1
11.4731 141 125.0
11.4948 137 124.1
11.5165 114 123.4
11.5383 118 122.8
11.5600 118 122.2
11.5817 127 121.7
11.6034 114 121.4
11.6252 128 121.1
11.6469 131 121.1
11.6686 122 121.1
11.6904 117 120.9
11.7121 124 120.7
11.7338 123 120.6
11.7556 130 120.5
11.7773 123 120.5
11.7990 114 120.5
11.8208 113 120.6
11.8425 104 120.7
11.8642 125 120.8
11.8860 125 121.1
11.9077 151 121.4
11.9294 127 121.7
11.9512 127 122.1
11.9729 113 122.7
11.9946 114 123.3
12.0164 114 124.0
12.0381 121 124.8
12.0598 136 125.8
12.0816 136 126.9
12.1033 125 128.1
12.1250 142 130.0
12.1468 145 132.3
12.1685 142 135.3
12.1902 146 139.1
12.2120 174 144.1
12.2337 147 150.5
12.2554 177 158.9
12.2772 192 169.9
12.2989 204 184.4
12.3206 203 202.7
12.3424 223 225.3
12.3641 248 252.3
12.3858 243 283.8
12.4076 290 320.1
12.4293 331 361.5
12.4510 384 408.8
12.4728 428 463.1
12.4945 516 525.8
12.5162 598 598.8
12.5380 722 683.4
12.5597 790 780.0
12.5814 910 888.9
12.6032 1072 1009.6
12.6249 1171 1141.6
12.6466 1299 1283.9
12.6684 1416 1428.0
12.6901 1480 1548.6
12.7118 1522 1603.8
12.7336 1477 1549.8
12.7553 1319 1375.8
12.7770 1117 1122.0
12.7988 790 855.8
12.8205 600 627.3
12.8422 463 456.4
12.8640 319 340.9
12.8857 218 268.2
12.9074 201 224.8
12.9292 185 197.9
12.9509 181 180.2
12.9726 164 167.8
12.9944 173 158.4
13.0161 168 150.9
13.0378 130 144.9
13.0596 134 139.9
13.0813 114 135.7
13.1030 126 132.1
13.1248 133 129.1
13.1465 156 126.4
13.1682 130 124.2
13.1900 114 122.1
13.2117 127 120.4
13.2334 136 118.8
13.2551 125 117.4
13.2769 122 116.1
13.2986 139 114.9
13.3203 130 113.9
13.3421 135 113.0
13.3638 113 112.1
13.3855 138 111.3
13.4073 118 110.6
13.4290 127 109.9
13.4507 124 109.2
13.4725 114 108.7
13.4942 97 108.1
13.5159 119 107.6
13.5377 113 107.1
13.5594 118 106.6
13.5811 115 106.2
13.6029 142 105.8
13.6246 110 105.4
13.6463 122 105.0
13.6681 116 104.6
13.6898 120 104.2
13.7115 89 103.9
13.7333 111 103.5
13.7550 98 103.2
13.7767 130 102.8
13.7985 121 102.5
13.8202 100 102.1
13.8419 101 101.8
13.8637 93 101.3
13.8854 103 100.7
13.9071 102 100.5
13.9289 86 100.3
13.9506 91 100.1
13.9723 107 100.0
13.9941 104 99.8
14.0158 96 99.6
14.0375 100 99.4
14.0593 115 99.3
14.0810 92 99.1
14.1027 118 98.9
14.1245 106 98.7
14.1462 106 98.5
14.1679 114 98.3
14.1897 99 98.2
14.2114 123 98.0
14.2331 99 97.7
14.2549 116 97.2
14.2766 104 97.3
14.2983 107 97.4
14.3201 104 97.5
14.3418 111 97.5
14.3635 100 97.4
14.3853 101 97.4
14.4070 95 97.3
14.4287 112 97.3
14.4505 104 97.2
14.4722 111 97.2
14.4939 91 97.2
14.5157 105 97.1
14.5374 107 97.1
14.5591 112 97.1
14.5809 98 97.1
14.6026 119 97.1
14.6243 95 97.1
14.6461 115 97.1
14.6678 116 97.1
14.6895 107 97.2
14.7113 110 97.3
14.7330 95 97.4
14.7547 110 97.6
14.7765 89 97.9
14.7982 110 97.9
14.8199 98 98.0
14.8416 99 98.1
14.8634 90 98.1
14.8851 104 98.2
14.9068 103 98.3
14.9286 84 98.5
14.9503 79 98.6
14.9720 91 98.7
14.9938 95 98.9
15.0155 92 99.1
15.0372 118 99.3
15.0590 84 99.6
15.0807 92 99.8
15.1024 100 100.1
15.1242 89 100.5
15.1459 114 100.9
15.1676 121 101.3
15.1894 101 101.8
15.2111 102 102.4
15.2328 116 103.0
15.2546 106 103.7
15.2763 108 104.5
15.2980 104 105.4
15.3198 115 106.4
15.3415 117 107.5
15.3632 111 108.9
15.3850 127 110.5
15.4067 118 112.4
15.4284 134 114.8
15.4502 130 117.9
15.4719 156 122.0
15.4936 150 127.5
15.5154 160 135.2
15.5371 140 145.7
15.5588 168 159.7
15.5806 165 178.0
15.6023 202 200.7
15.6240 214 228.2
15.6458 261 261.0
15.6675 298 299.7
15.6892 346 345.6
15.7110 362 400.9
15.7327 473 468.1
15.7544 563 550.2
15.7762 686 648.9
15.7979 827 762.4
15.8196 925 881.7
15.8414 976 987.5
15.8631 1057 1050.9
15.8848 923 1043.2
15.9066 915 955.8
15.9283 782 809.9
15.9500 633 642.3
15.9718 483 488.1
15.9935 347 365.9
16.0152 287 278.9
16.0370 229 221.6
16.0587 165 185.8
16.0804 155 164.0
16.1022 117 150.0
16.1239 121 140.5
16.1456 111 133.6
16.1674 119 128.4
16.1891 111 124.3
16.2108 138 121.1
16.2326 113 118.4
16.2543 105 116.3
16.2760 114 114.5
16.2978 97 113.2
16.3195 101 112.1
16.3412 126 111.4
16.3630 115 111.0
16.3847 125 110.9
16.4064 132 111.3
16.4281 111 112.2
16.4499 106 113.9
16.4716 134 116.5
16.4933 111 120.2
16.5151 133 125.4
16.5368 150 132.0
16.5585 156 140.4
16.5803 150 150.7
16.6020 162 163.3
16.6237 166 178.6
16.6455 209 197.3
16.6672 250 220.1
16.6889 223 247.4
16.7107 266 278.9
16.7324 262 312.8
16.7541 304 344.6
16.7759 338 367.8
16.7976 366 375.5
16.8193 340 363.6
16.8411 371 332.9
16.8628 321 290.1
16.8845 290 244.4
16.9063 229 203.2
16.9280 172 170.4
16.9497 161 146.9
16.9715 112 131.3
16.9932 120 121.4
17.0149 124 115.1
17.0367 118 110.9
17.0584 104 108.0
17.0801 114 105.9
17.1019 116 104.1
17.1236 99 103.0
17.1453 97 102.1
17.1671 107 101.3
17.1888 79 100.8
17.2105 94 100.4
17.2323 105 100.0
17.2540 107 99.8
17.2757 103 99.7
17.2975 97 99.7
17.3192 98 99.8
17.3409 124 100.0
17.3627 100 100.4
17.3844 94 100.9
17.4061 101 101.6
17.4279 79 102.5
17.4496 103 103.9
17.4713 111 105.9
17.4931 128 108.8
17.5148 122 113.1
17.5365 132 118.8
17.5583 113 126.1
17.5800 127 135.5
17.6017 131 146.9
17.6235 137 161.0
17.6452 177 178.1
17.6669 226 199.1
17.6887 200 224.7
17.7104 237 255.5
17.7321 279 290.3
17.7539 308 326.1
17.7756 354 357.1
17.7973 373 374.8
17.8191 387 371.2
17.8408 381 344.5
17.8625 308 302.4
17.8843 245 254.5
17.9060 193 210.0
17.9277 182 174.2
17.9495 133 148.3
17.9712 116 131.3
17.9929 114 120.3
18.0146 101 113.4
18.0364 97 109.0
18.0581 105 105.9
18.0798 120 103.8
18.1016 106 102.1
18.1233 121 100.9
18.1450 106 99.8
18.1668 94 99.0
18.1885 88 98.4
18.2102 97 97.8
18.2320 86 97.3
18.2537 84 96.8
18.2754 100 96.5
18.2972 94 96.1
18.3189 111 95.9
18.3406 120 95.6
18.3624 98 95.4
18.3841 102 95.3
18.4058 106 95.1
18.4276 79 95.0
18.4493 92 94.8
18.4710 99 94.8
18.4928 107 94.8
18.5145 85 94.8
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