#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:57:27 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/87/4128747.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_4128747
loop_
_publ_author_name
'Widmer, Remo N.'
'Lampronti, Giulio I.'
'Chibani, Siwar'
'Wilson, Craig W.'
'Anzellini, Simone'
'Farsang, Stefan'
'Kleppe, Annette K.'
'Casati, Nicola P. M.'
'MacLeod, Simon G.'
'Redfern, Simon A. T.'
'Coudert, François-Xavier'
'Bennett, Thomas D.'
_publ_section_title
;
 Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature
 Space.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9330
_journal_page_last               9337
_journal_paper_doi               10.1021/jacs.9b03234
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Zn N4 C6 H6'
_chemical_formula_structural     'Zn (N2 C3 H3)2'
_chemical_formula_sum            'C6 H6 N4 Zn'
_chemical_formula_weight         199.53
_chemical_name_common            ZIF-4-hPT-II
_chemical_name_systematic
'catena-(tetrakis(Î¼2-Imidazolato-N,N')-di-zinc(ii) clathrate)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.49627
_cell_length_b                   9.884103
_cell_length_c                   9.164619
_cell_measurement_temperature    563
_cell_volume                     1222.547
_computing_cell_refinement       'Topas Academic V6'
_computing_data_reduction        Dawn
_computing_structure_refinement  'Topas Academic V6'
_computing_structure_solution    'Topas Academic V6'
_diffrn_ambient_pressure         810000
_diffrn_ambient_temperature      563
_diffrn_measurement_device_type  'Diamond Light Source, Beamline I15'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_exptl_absorpt_coefficient_mu    0.7153
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.168
_pd_block_id                     ZIF-4-hPT-II
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        7.5
_pd_meas_2theta_range_min        3.5
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     'Spherical harmonics'
_pd_proc_ls_profile_function     'TCHZ  '
_pd_proc_ls_prof_wR_factor       0.518
_refine_ls_goodness_of_fit_all   0.0832
_refine_ls_number_parameters     36
_refine_ls_R_factor_all          0.046
_cod_data_source_file            ja9b03234_si_009.cif
_cod_data_source_block           ZIF-4-hPT-II
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'Zn N4 C6 H6'
_cod_database_code               4128747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, y, -z+1/2 '
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
_atom_site_adp_type
Zn1 Zn 8 0.11837 0.02439 0.78276 1 3 Uiso
N2 N 8 0.0659 0.2846 0.3006 1 3 Uiso
C3 C 8 -0.0003 0.2259 0.2461 1 3 Uiso
N4 N 8 -0.0162 0.1101 0.2771 1 3 Uiso
C5 C 8 0.0452 0.0945 0.362 1 3 Uiso
C6 C 8 0.0944 0.1956 0.375 1 3 Uiso
N7 N 8 0.2277 0.0481 0.6401 1 3 Uiso
C8 C 8 0.2522 -0.0098 0.5332 1 3 Uiso
N9 N 8 0.3219 0.0337 0.4703 1 3 Uiso
C10 C 8 0.3396 0.1352 0.5438 1 3 Uiso
C11 C 8 0.2835 0.142 0.644 1 3 Uiso
H31 H 8 -0.0362 0.266 0.1808 1 3 Uiso
H51 H 8 0.0559 0.0183 0.4006 1 3 Uiso
H61 H 8 0.1414 0.2068 0.4401 1 3 Uiso
H81 H 8 0.2257 -0.086 0.5106 1 3 Uiso
H101 H 8 0.3864 0.1903 0.5209 1 3 Uiso
H111 H 8 0.279 0.2078 0.7032 1 3 Uiso
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N7 Zn1 N2 101.73
N7 Zn1 N9 107.62
N7 Zn1 N4 114.32
N2 Zn1 N9 110.02
N2 Zn1 N4 113.74
N9 Zn1 N4 109.07
Zn1 N7 C8 134.16
Zn1 N7 C11 122.69
C8 N7 C11 102.97
N7 C8 N9 116.74
N7 C8 H81 120.52
N9 C8 H81 122.12
C8 N9 C10 100.58
C8 N9 Zn1 129.77
C10 N9 Zn1 129.11
N9 C10 C11 110.12
N9 C10 H101 121.65
C11 C10 H101 128.23
N7 C11 C10 109.46
N7 C11 H111 124.65
C10 C11 H111 125.51
Zn1 N2 C3 133.76
Zn1 N2 C6 129.02
C3 N2 C6 97.21
N2 C3 N4 120.41
N2 C3 H31 119.51
N4 C3 H31 120.04
C3 N4 C5 99.19
C3 N4 Zn1 134.09
C5 N4 Zn1 126.66
N4 C5 C6 110.70
N4 C5 H51 121.84
C6 C5 H51 127.13
N2 C6 C5 112.46
N2 C6 H61 122.37
C5 C6 H61 124.73
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N7 1.9853
Zn1 N2 2.0230
Zn1 N9 1.9833
Zn1 N4 1.9923
N7 C8 1.1818
N7 C11 1.1958
C8 N9 1.1841
C8 H81 0.8591
N9 C10 1.2318
N9 Zn1 1.9833
C10 C11 1.1921
C10 H101 0.8600
C11 H111 0.8491
N2 C3 1.1766
N2 C6 1.1776
C3 N4 1.1987
C3 H31 0.8660
N4 C5 1.1471
N4 Zn1 1.9923
C5 C6 1.2057
C5 H51 0.8445
C6 H61 0.8778
loop_
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
3.502764 196.387100 194.950882
3.512576 199.330700 198.172535
3.522389 200.691700 200.746014
3.532202 202.343480 203.228761
3.542014 204.045700 205.325301
3.551827 205.566240 206.744694
3.561640 207.332520 208.581805
3.571452 209.230840 209.969459
3.581265 210.664890 211.658361
3.591077 213.123900 212.716210
3.600890 213.960390 213.702965
3.610703 214.741840 214.129522
3.620515 216.063610 214.612161
3.630328 216.969420 215.329745
3.640140 216.834120 215.776813
3.649953 216.713320 216.155343
3.659766 217.428640 216.601464
3.669578 216.974330 217.080313
3.679391 217.424270 217.225775
3.689204 218.033130 218.047086
3.699016 218.956810 218.808110
3.708829 220.138890 219.946986
3.718641 220.731560 220.504729
3.728454 221.197640 221.403971
3.738267 222.116310 222.480719
3.748079 222.242480 223.127006
3.757892 222.775150 223.623666
3.767704 224.260850 224.235503
3.777517 224.626770 224.963368
3.787330 225.600270 225.038296
3.797142 225.431680 224.904221
3.806955 225.065940 225.325345
3.816768 224.861070 224.822396
3.826580 224.476370 224.732949
3.836393 223.970830 224.163252
3.846205 223.400640 223.664115
3.856018 222.458180 222.632047
3.865831 221.380550 221.743536
3.875643 220.200450 220.898963
3.885456 219.708140 220.173091
3.895269 218.074670 219.098353
3.905081 217.980670 218.151132
3.914894 216.881630 217.362014
3.924706 216.212300 216.379021
3.934519 215.964870 215.854266
3.944332 215.024060 215.200336
3.954144 214.079260 214.835091
3.963957 215.184720 214.800312
3.973770 214.756250 215.290514
3.983582 215.253560 216.073049
3.993395 216.996480 217.565344
4.003207 219.089400 218.794049
4.013020 222.270260 221.048152
4.022833 225.606790 223.865824
4.032645 228.723970 226.397098
4.042458 230.623240 227.900025
4.052270 231.115120 227.799606
4.062083 228.972260 226.405363
4.071896 225.362980 224.580149
4.081708 222.595150 222.530898
4.091521 220.345790 221.328805
4.101334 219.588210 220.210364
4.111146 218.797790 219.717473
4.120959 218.628860 219.340467
4.130771 218.436790 219.385207
4.140584 217.766300 219.456758
4.150397 218.293040 219.880421
4.160209 218.663450 220.047412
4.170022 219.675810 220.120913
4.179835 219.600650 220.320692
4.189647 220.079770 220.813834
4.199460 220.668070 221.170513
4.209272 220.663670 221.051538
4.219085 221.215520 221.218862
4.228898 221.648090 221.561989
4.238710 221.450590 221.599546
4.248523 221.649380 221.829848
4.258336 221.654640 221.796617
4.268148 222.014020 221.713582
4.277961 222.399020 222.214471
4.287773 223.409520 222.559643
4.297586 224.532980 223.078973
4.307399 226.366040 224.230578
4.317211 228.136350 226.233617
4.327024 229.386390 228.503480
4.336836 232.467320 231.828417
4.346649 234.893290 235.112467
4.356462 236.885970 237.947449
4.366274 237.787030 239.018008
4.376087 237.329620 237.744817
4.385899 235.139370 235.002947
4.395712 231.731110 231.779078
4.405525 228.435280 228.833923
4.415337 226.332290 226.248259
4.425150 224.540930 224.693218
4.434963 223.848450 223.238854
4.444775 222.533720 222.744233
4.454588 222.556690 222.369310
4.464401 222.493910 222.055452
4.474213 222.604880 221.786513
4.484026 222.490740 222.079672
4.493838 222.667050 222.354755
4.503651 223.005380 223.060153
4.513464 222.666020 223.269199
4.523276 222.955050 223.345593
4.533089 222.699730 223.459591
4.542901 223.129270 223.780913
4.552714 223.668060 224.316985
4.562527 223.204570 224.585860
4.572339 223.256280 224.863062
4.582152 224.323780 225.094802
4.591964 224.623110 225.479969
4.601777 225.324460 225.962622
4.611590 225.558130 226.526739
4.621402 226.373310 226.798347
4.631215 227.388600 226.994172
4.641028 228.676990 227.333438
4.650840 228.904330 227.847549
4.660653 229.349040 228.242123
4.670465 229.731930 229.054669
4.680278 230.044390 229.472062
4.690091 230.800900 230.043828
4.699903 230.870150 230.415529
4.709716 232.151830 230.492662
4.719529 232.213680 230.682794
4.729341 232.487260 231.276228
4.739154 232.720650 231.919404
4.748966 234.097480 232.500371
4.758779 233.455680 233.250292
4.768592 234.759480 233.938313
4.778404 235.400500 234.604041
4.788217 236.197900 235.492530
4.798030 236.484990 236.570402
4.807842 237.721740 237.698895
4.817655 238.889410 238.974970
4.827467 240.046140 240.517596
4.837280 241.601150 242.995674
4.847093 244.257420 246.144688
4.856905 246.979260 250.357547
4.866718 252.044330 256.140964
4.876531 259.508190 263.860923
4.886343 271.153380 274.265436
4.896156 285.445710 286.070746
4.905968 301.954770 299.002742
4.915781 314.411540 308.995077
4.925593 317.141090 312.612400
4.935406 308.582280 307.823788
4.945219 294.389900 297.117562
4.955031 281.430840 284.696006
4.964844 269.714630 273.672065
4.974657 261.972660 264.740670
4.984469 257.861340 258.437908
4.994282 254.413250 254.431006
5.004094 253.834080 252.081541
5.013907 254.344550 251.693669
5.023720 255.258530 252.538471
5.033532 257.664030 254.933795
5.043345 262.649930 259.129715
5.053158 269.282770 266.269738
5.062970 278.205400 275.981157
5.072783 290.315040 288.880869
5.082596 302.027290 304.273751
5.092408 317.177540 320.157008
5.102221 328.476990 332.289727
5.112033 335.293620 336.238374
5.121846 332.319360 329.293686
5.131659 317.663620 314.562056
5.141471 299.398790 297.421402
5.151284 280.351650 281.845193
5.161096 266.113210 268.910912
5.170909 257.026670 258.822601
5.180722 250.684990 251.851906
5.190534 245.372450 246.621393
5.200347 243.170330 242.691700
5.210159 241.037790 240.325693
5.219972 239.604760 238.487712
5.229785 238.860220 237.698138
5.239597 239.035560 236.796052
5.249410 238.316660 236.571540
5.259223 238.547770 236.677773
5.269035 237.977110 237.304398
5.278848 237.964430 238.269699
5.288660 238.499010 239.769191
5.298473 239.432000 240.786502
5.308286 239.706190 241.182840
5.318098 239.990220 240.731705
5.327911 239.780760 238.637730
5.337724 238.032700 236.728025
5.347536 236.283210 234.582275
5.357349 233.674640 233.088896
5.367161 231.929650 231.642572
5.376974 230.914820 230.370801
5.386787 229.198640 229.564510
5.396599 228.121470 229.069104
5.406412 227.740360 228.849869
5.416225 227.452040 228.337983
5.426037 226.632900 228.087508
5.435850 226.182540 227.909139
5.445662 225.392950 227.442392
5.455475 225.252300 227.288585
5.465288 225.184230 227.313744
5.475100 224.920590 227.194739
5.484913 225.357950 226.967600
5.494725 225.118550 226.977749
5.504538 225.662100 226.652923
5.514351 226.561070 227.174511
5.524163 227.069000 227.573610
5.533976 227.069700 227.725629
5.543788 227.552560 227.985799
5.553601 228.922350 228.357499
5.563414 230.468200 228.984815
5.573226 231.163310 229.783420
5.583039 232.484310 230.218320
5.592852 232.261470 230.174961
5.602664 232.072430 230.343379
5.612477 231.974140 229.976937
5.622289 231.599510 229.622397
5.632102 230.673580 229.560530
5.641915 230.388330 229.399231
5.651727 229.199700 229.029107
5.661540 228.870690 228.747102
5.671353 228.498020 228.151603
5.681165 227.319580 227.683705
5.690978 227.742290 227.328837
5.700790 227.367160 226.538417
5.710603 225.888690 225.904201
5.720416 225.131680 225.602740
5.730228 224.887890 224.986949
5.740041 224.301530 224.585313
5.749854 223.950680 224.138812
5.759666 222.925040 223.858287
5.769479 223.445080 223.529877
5.779291 223.409130 223.196494
5.789104 223.874930 223.128605
5.798917 223.848480 223.004254
5.808729 223.722770 223.069444
5.818542 224.368660 223.288341
5.828354 224.943470 224.121960
5.838167 225.718020 224.946307
5.847980 226.606340 226.091374
5.857792 227.597910 227.544248
5.867605 228.350210 228.744605
5.877418 228.410170 229.283019
5.887230 228.074210 228.968020
5.897043 227.390440 227.889210
5.906855 225.905100 226.928118
5.916668 224.893980 225.780157
5.926481 224.277550 224.883409
5.936293 224.503610 224.331364
5.946106 223.715040 223.994146
5.955919 223.858420 223.673224
5.965731 223.565230 223.577230
5.975544 223.549450 223.672884
5.985356 223.748920 223.992300
5.995169 224.336590 224.333542
6.004982 225.178450 224.855943
6.014794 225.237210 225.535680
6.024607 225.953350 226.155727
6.034420 226.944440 226.999604
6.044232 228.043090 228.145770
6.054045 229.773760 229.975582
6.063857 232.200400 231.809163
6.073670 234.844320 234.377595
6.083483 237.246290 237.340409
6.093295 239.907930 239.713340
6.103108 241.661080 241.930208
6.112920 242.641380 242.768598
6.122733 242.179450 242.249121
6.132546 241.308710 240.941252
6.142358 239.916670 239.117809
6.152171 237.991590 237.394545
6.161983 235.899270 235.583497
6.171796 233.624690 234.041295
6.181609 232.345490 233.194457
6.191421 231.547690 232.429511
6.201234 230.328230 232.070985
6.211047 230.522420 232.289744
6.220859 230.829890 232.266952
6.230672 231.255740 232.348945
6.240485 231.134460 232.492410
6.250297 231.905730 232.892016
6.260110 232.788950 233.078618
6.269922 233.132930 233.447933
6.279735 233.414150 233.894236
6.289548 234.582120 234.264107
6.299360 235.715350 234.653996
6.309173 235.991310 235.172937
6.318985 237.355980 235.608675
6.328798 238.448290 236.263416
6.338611 238.778900 236.898312
6.348423 239.423770 237.713660
6.358236 240.382930 238.786554
6.368048 241.794280 240.248574
6.377861 243.377340 242.125222
6.387674 244.385720 244.232711
6.397486 246.522320 246.307962
6.407299 247.308150 248.547060
6.417112 248.872740 250.002203
6.426924 250.703810 250.860087
6.436737 251.288750 251.132463
6.446549 251.448720 250.947603
6.456362 251.535290 251.259851
6.466175 251.738380 252.218327
6.475987 253.671570 253.895083
6.485800 254.859420 255.921815
6.495613 255.708200 258.100014
6.505425 257.289580 259.177498
6.515238 258.800750 259.510647
6.525050 259.047250 258.061606
6.534863 256.804800 255.818508
6.544676 254.294020 253.233590
6.554488 251.853640 250.727479
6.564301 249.749410 248.987623
6.574114 248.549540 247.867065
6.583926 248.182550 247.312975
6.593739 247.980250 247.245521
6.603551 248.142220 247.490985
6.613364 248.335480 248.473299
6.623177 249.270320 249.576099
6.632989 250.639090 251.332967
6.642802 251.935140 252.751204
6.652615 253.131020 253.750188
6.662427 253.175640 253.061406
6.672240 250.877930 251.361131
6.682052 249.257020 249.063752
6.691865 246.924170 246.789164
6.701678 244.144350 244.690527
6.711490 242.928460 242.766934
6.721303 241.194950 241.033253
6.731115 239.721080 239.854341
6.740928 238.777350 238.911668
6.750741 238.001270 237.968021
6.760553 237.418140 237.588454
6.770366 237.021790 237.003330
6.780178 236.556600 236.582698
6.789991 236.353480 236.204559
6.799804 236.509990 236.256908
6.809616 236.500000 236.455194
6.819429 237.198790 236.893697
6.829242 237.279360 237.386015
6.839054 237.680060 238.364812
6.848867 238.445340 239.342121
6.858680 238.837530 240.297899
6.868492 238.477190 241.163253
6.878305 238.619450 241.225477
6.888117 238.511140 240.299343
6.897930 238.135320 238.854788
6.907743 237.817910 237.351572
6.917555 237.272000 235.743981
6.927368 235.477120 234.656060
6.937180 234.363550 233.588040
6.946993 233.662160 232.617409
6.956806 233.330190 232.175756
6.966618 232.279480 231.764880
6.976431 231.890530 231.313616
6.986243 231.202360 230.921945
6.996056 231.247100 230.865583
7.005869 230.783840 230.664296
7.015681 230.776300 230.496052
7.025494 230.937070 230.339515
7.035307 230.117850 230.241396
7.045119 230.830310 230.259057
7.054932 230.910940 230.259738
7.064744 230.564090 230.283951
7.074557 230.427290 230.393915
7.084370 230.753340 230.474158
7.094182 230.616390 230.280203
7.103995 230.492950 230.242488
7.113808 230.442370 230.104611
7.123620 230.177930 230.330594
7.133433 230.621940 230.604192
7.143245 231.037940 230.825805
7.153058 231.646880 231.086108
7.162871 231.579390 231.447487
7.172683 231.858070 232.327627
7.182496 232.462370 232.983983
7.192309 232.909760 233.808870
7.202121 233.520500 234.606076
7.211934 234.570240 235.180762
7.221746 235.835600 235.386435
7.231559 236.053550 235.300073
7.241372 235.766400 235.548326
7.251184 234.737540 236.167066
7.260997 233.227660 235.809935
7.270810 231.590060 234.131638
7.280622 230.714790 231.683418
7.290435 229.680930 229.643601
7.300247 228.752870 228.036416
7.310060 228.337120 227.006828
7.319873 227.623400 226.838433
7.329685 227.553320 226.876091
7.339498 227.649660 226.416574
7.349310 227.655710 225.927798
7.359123 227.082930 225.748910
7.368936 226.350290 225.849228
7.378748 225.873730 226.357954
7.388561 225.891610 227.003877
7.398373 226.296990 227.563288
