#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:57:53 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/87/4128748.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_4128748
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-cp-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_Int_Tables_number      61
_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            16
_cell_length_a                   14.56659
_cell_length_b                   14.44478
_cell_length_c                   15.45102
_cell_measurement_temperature    313
_cell_volume                     3251.067
_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         200000
_diffrn_ambient_temperature      313
_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    1.581
_pd_block_id                     ZIF-4-cp-II
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        7
_pd_meas_2theta_range_min        2
_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       0.618
_refine_ls_goodness_of_fit_all   23.634
_refine_ls_hydrogen_treatment    'added manually'
_refine_ls_number_parameters     30
_refine_ls_R_factor_all          0.0627
_cod_data_source_file            ja9b03234_si_008.cif
_cod_data_source_block           ZIF-4-cp-II
_cod_original_cell_volume        3251.07
_cod_original_formula_sum        'Zn N4 C6 H6'
_cod_database_code               4128748
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 1/2-x,-y,1/2+z
4 1/2-x,1/2+y,z
5 x,1/2-y,1/2+z
6 -x,-y,-z
7 1/2+x,1/2-y,-z
8 1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
Zn1 Zn 0.27133 0.3111 0.0679 3 Uiso
Zn2 Zn -0.02246 0.09192 0.21685 3 Uiso
N1A N 0.1411617 0.2796575 0.09483427 3 Uiso
N2A N 0.03357853 0.2004351 0.1601811 3 Uiso
C1A C 0.109418 0.1932595 0.1101954 3 Uiso
C2A C 0.08494091 0.34023 0.1353263 3 Uiso
C3A C 0.01845086 0.2912679 0.1757129 3 Uiso
H1A H 0.139633 0.129141 0.0864698 3 Uiso
H2A H 0.0919777 0.415286 0.135399 3 Uiso
H3A H -0.0374756 0.319959 0.21403 3 Uiso
N1B N 0.335768 0.4007344 0.1412458 3 Uiso
N2B N 0.4337071 0.4903601 0.2083028 3 Uiso
C1B C 0.4081884 0.4579736 0.1298165 3 Uiso
C2B C 0.3165284 0.3977451 0.2267957 3 Uiso
C3B C 0.3770581 0.4531368 0.2682392 3 Uiso
H1B H 0.440327 0.475003 0.0682042 3 Uiso
H2B H 0.261869 0.357741 0.257018 3 Uiso
H3B H 0.379717 0.465586 0.337707 3 Uiso
N1C N 0.3356173 0.1915204 0.08334797 3 Uiso
N2C N 0.4270012 0.1115548 0.1672021 3 Uiso
C1C C 0.3627705 0.1791029 0.1662064 3 Uiso
C2C C 0.3830663 0.1316467 0.03313436 3 Uiso
C3C C 0.4395447 0.08222521 0.0849591 3 Uiso
H1C H 0.337364 0.21688 0.222301 3 Uiso
H2C H 0.376879 0.124485 -0.0367848 3 Uiso
H3C H 0.48684 0.0282631 0.0641157 3 Uiso
N1D N 0.2824498 0.3674079 -0.04391875 3 Uiso
N2D N 0.3746034 0.4355958 -0.1357392 3 Uiso
C1D C 0.3707137 0.3735327 -0.07035052 3 Uiso
C2D C 0.2317895 0.4256856 -0.09297168 3 Uiso
C3D C 0.2887435 0.467828 -0.1497198 3 Uiso
H1D H 0.428529 0.335202 -0.0436563 3 Uiso
H2D H 0.15805 0.436742 -0.0876987 3 Uiso
H3D H 0.268936 0.518791 -0.198185 3 Uiso
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1A Zn1 N1B 119.03
N1A Zn1 N1C 103.06
N1A Zn1 N1D 111.42
N1B Zn1 N1C 106.27
N1B Zn1 N1D 101.56
N1C Zn1 N1D 116.05
N2A Zn2 N2B 106.98
N2A Zn2 N2C 116.54
N2A Zn2 N2D 100.99
N2B Zn2 N2C 114.72
N2B Zn2 N2D 107.73
N2C Zn2 N2D 108.74
Zn1 N1A C1A 124.91
Zn1 N1A C2A 121.69
C1A N1A C2A 108.00
Zn2 N2A C1A 122.07
Zn2 N2A C3A 128.69
C1A N2A C3A 108.00
N1A C1A N2A 108.00
N1A C1A H1A 126.00
N2A C1A H1A 126.00
N1A C2A C3A 108.00
N1A C2A H2A 126.00
C3A C2A H2A 126.00
N2A C3A C2A 108.00
N2A C3A H3A 126.00
C2A C3A H3A 126.00
Zn1 N1B C1B 134.60
Zn1 N1B C2B 116.42
C1B N1B C2B 108.00
C1B N2B C3B 108.00
C1B N2B Zn2 120.06
C3B N2B Zn2 130.86
N1B C1B N2B 108.00
N1B C1B H1B 126.00
N2B C1B H1B 126.00
N1B C2B C3B 108.00
N1B C2B H2B 126.00
C3B C2B H2B 126.00
N2B C3B C2B 108.00
N2B C3B H3B 126.00
C2B C3B H3B 126.00
Zn1 N1C C1C 111.62
Zn1 N1C C2C 136.97
C1C N1C C2C 108.00
C1C N2C C3C 108.00
C1C N2C Zn2 112.04
C3C N2C Zn2 139.82
N1C C1C N2C 108.00
N1C C1C H1C 126.00
N2C C1C H1C 126.00
N1C C2C C3C 108.00
N1C C2C H2C 126.00
C3C C2C H2C 126.00
N2C C3C C2C 108.00
N2C C3C H3C 126.00
C2C C3C H3C 126.00
Zn1 N1D C1D 112.36
Zn1 N1D C2D 136.35
C1D N1D C2D 108.00
C1D N2D C3D 108.00
C1D N2D Zn2 111.65
C3D N2D Zn2 131.59
N1D C1D N2D 108.00
N1D C1D H1D 126.00
N2D C1D H1D 126.00
N1D C2D C3D 108.00
N1D C2D H2D 126.00
C3D C2D H2D 126.00
N2D C3D C2D 108.00
N2D C3D H3D 126.00
C2D C3D H3D 126.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N1A 1.9937
Zn1 N1B 1.9600
Zn1 N1C 1.9793
Zn1 N1D 1.9164
Zn2 N2A 1.9723
Zn2 N2B 1.9598
Zn2 N2C 1.9575
Zn2 N2D 1.9942
N1A C1A 1.3519
N1A C2A 1.3519
N2A C1A 1.3519
N2A C3A 1.3519
C1A H1A 1.0890
C2A C3A 1.3519
C2A H2A 1.0890
C3A H3A 1.0890
N1B C1B 1.3519
N1B C2B 1.3519
N2B C1B 1.3519
N2B C3B 1.3519
N2B Zn2 1.9598
C1B H1B 1.0890
C2B C3B 1.3519
C2B H2B 1.0890
C3B H3B 1.0890
N1C C1C 1.3519
N1C C2C 1.3519
N2C C1C 1.3519
N2C C3C 1.3519
N2C Zn2 1.9575
C1C H1C 1.0890
C2C C3C 1.3519
C2C H2C 1.0890
C3C H3C 1.0890
N1D C1D 1.3519
N1D C2D 1.3519
N2D C1D 1.3519
N2D C3D 1.3519
N2D Zn2 1.9942
C1D H1D 1.0890
C2D C3D 1.3519
C2D H2D 1.0890
C3D H3D 1.0890
loop_
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
2.001433 188.394920 189.318688
2.011246 188.931160 190.211007
2.021058 189.159170 190.874585
2.030871 189.678970 190.601360
2.040684 189.253020 190.726044
2.050496 188.630690 190.286064
2.060309 190.266610 190.857860
2.070121 190.369860 191.627576
2.079934 191.096350 191.610571
2.089747 192.108680 192.440751
2.099559 191.719970 192.144263
2.109372 192.659870 192.415569
2.119184 193.363860 192.792221
2.128997 193.546130 193.597672
2.138810 193.524960 193.685498
2.148622 193.769980 194.551761
2.158435 193.886980 193.723633
2.168248 194.433470 193.836639
2.178060 194.519060 194.640865
2.187873 195.713250 194.409982
2.197686 195.662740 194.592825
2.207498 196.643030 195.672914
2.217311 197.603820 195.174883
2.227123 197.501160 195.540101
2.236936 197.202190 195.842082
2.246749 196.800320 195.923585
2.256561 196.443590 196.203296
2.266374 196.440650 195.961034
2.276186 196.549960 196.062093
2.285999 197.690730 197.031639
2.295812 198.593420 198.117362
2.305624 199.501900 198.601634
2.315437 199.503730 198.754335
2.325250 200.507890 199.015094
2.335062 201.203770 199.743335
2.344875 201.480470 199.586121
2.354687 202.349170 199.742540
2.364500 201.573660 200.200437
2.374313 201.888240 200.473004
2.384125 201.840440 201.293129
2.393938 201.753520 201.947092
2.403751 202.522920 202.136666
2.413563 203.086420 202.961717
2.423376 203.914200 203.687819
2.433188 205.108090 203.841464
2.443001 205.074070 205.171642
2.452814 205.385490 205.387054
2.462626 205.270660 205.267871
2.472439 206.706710 206.277125
2.482251 207.628980 206.606317
2.492064 207.787500 207.705932
2.501877 207.516740 207.864246
2.511689 207.560920 208.100235
2.521502 208.533290 209.115413
2.531315 209.457440 209.651947
2.541127 210.583050 210.059178
2.550940 210.988410 211.716448
2.560752 212.333560 212.581798
2.570565 213.179540 213.018982
2.580378 214.346830 213.643902
2.590190 215.049010 213.926910
2.600003 215.285140 214.588207
2.609815 214.710070 215.885559
2.619628 216.456450 217.197993
2.629441 216.368700 217.652331
2.639253 217.813740 218.806678
2.649066 218.152320 220.800534
2.658879 219.672790 221.700981
2.668691 221.963660 222.919177
2.678504 223.884590 224.251185
2.688316 226.070180 226.393543
2.698129 229.044830 229.306314
2.707942 232.368660 232.559826
2.717754 233.827030 234.472738
2.727567 238.003800 237.862752
2.737379 241.096550 241.264394
2.747192 244.996820 244.610039
2.757005 248.372870 248.842945
2.766817 253.004490 252.835748
2.776630 257.675910 256.838864
2.786443 261.542110 261.324847
2.796255 265.541610 264.922363
2.806068 269.213570 269.685413
2.815881 274.101790 274.005407
2.825693 278.472600 278.124297
2.835506 283.009800 282.154285
2.845318 285.171340 284.116386
2.855131 284.597650 284.674586
2.864944 281.956680 283.001774
2.874756 278.753950 280.610859
2.884569 275.877430 277.776371
2.894381 274.307180 275.593238
2.904194 270.796550 272.542069
2.914007 268.134970 269.340253
2.923819 264.866630 266.979374
2.933632 261.586210 264.520751
2.943445 259.195590 261.069209
2.953257 256.534210 259.085585
2.963070 254.125440 256.399958
2.972882 250.176680 254.040614
2.982695 248.874270 252.328512
2.992508 247.736720 250.417655
3.002320 246.891750 249.552035
3.012133 245.678300 248.583968
3.021946 244.891370 247.865095
3.031758 244.589330 246.784816
3.041571 243.940800 247.068242
3.051383 243.795490 246.794558
3.061196 244.076450 246.744015
3.071009 245.415670 246.672430
3.080821 246.127480 246.749666
3.090634 246.114970 246.541058
3.100446 247.070220 247.302163
3.110259 247.629010 247.878681
3.120072 248.745100 249.332428
3.129884 250.416390 251.956379
3.139697 253.520070 253.190775
3.149510 256.370350 253.924646
3.159322 255.179710 253.478596
3.169135 253.540380 252.630061
3.178947 251.293150 251.718691
3.188760 251.117780 252.140638
3.198573 251.171580 251.837771
3.208385 250.628390 252.334766
3.218198 251.905260 253.176077
3.228010 252.702380 253.110755
3.237823 253.348270 253.376729
3.247636 254.773270 254.349820
3.257448 255.668440 254.873910
3.267261 256.011240 255.309483
3.277074 256.600420 256.251070
3.286886 257.880410 256.740062
3.296699 258.861290 257.421582
3.306511 259.071770 258.387477
3.316324 259.970370 259.437662
3.326137 261.003120 260.878154
3.335949 262.175320 262.178145
3.345762 263.728360 263.532284
3.355574 265.416050 265.313301
3.365387 267.860490 267.652589
3.375200 269.436340 268.655612
3.385012 271.374680 270.197516
3.394825 273.772350 272.082748
3.404638 276.131260 274.192289
3.414450 278.842130 275.588858
3.424263 281.624940 278.066718
3.434076 284.113650 281.075471
3.443888 287.201720 283.379657
3.453701 289.816300 285.891948
3.463513 293.133900 288.035720
3.473326 296.187660 290.611835
3.483139 299.892300 293.932362
3.492951 302.494050 297.250567
3.502764 306.255540 300.371123
3.512576 310.636680 305.021156
3.522389 317.594730 311.976760
3.532202 324.761860 324.082004
3.542014 340.827520 341.216482
3.551827 359.094700 359.282886
3.561640 376.284940 372.366336
3.571452 369.919940 372.209898
3.581265 357.766730 361.799522
3.591077 345.225850 347.273692
3.600890 336.240580 336.171387
3.610703 332.333010 329.671125
3.620515 331.157590 327.636049
3.630328 332.211660 328.333843
3.640140 333.010430 329.441048
3.649953 333.509170 330.671772
3.659766 334.700330 332.116041
3.669578 337.641160 333.876307
3.679391 339.609170 335.777213
3.689204 342.128730 340.290046
3.699016 345.753050 346.528060
3.708829 352.969400 354.600763
3.718641 360.652660 360.557526
3.728454 364.347040 363.833419
3.738267 363.487940 363.860854
3.748079 359.343820 360.369189
3.757892 354.627260 355.528575
3.767704 352.393840 351.590785
3.777517 350.856560 349.434141
3.787330 349.442570 347.603295
3.797142 349.327000 346.344562
3.806955 347.287260 346.511850
3.816768 345.377350 345.212590
3.826580 343.955940 344.701314
3.836393 342.741470 343.366399
3.846205 340.710570 342.173827
3.856018 337.910910 340.055962
3.865831 336.964920 338.209920
3.875643 334.913450 336.467522
3.885456 332.744800 334.989278
3.895269 330.800000 333.026031
3.905081 329.300670 331.564981
3.914894 328.560330 330.811243
3.924706 327.996460 330.098851
3.934519 328.666520 330.127832
3.944332 328.377010 329.093566
3.954144 325.449010 327.302474
3.963957 324.345910 325.264079
3.973770 323.340200 323.944220
3.983582 322.237150 323.115015
3.993395 322.249230 323.283574
4.003207 322.868540 322.416128
4.013020 323.079310 322.740782
4.022833 324.727550 323.978279
4.032645 326.609500 326.122805
4.042458 329.867600 330.221515
4.052270 334.874460 336.841189
4.062083 345.239440 345.058530
4.071896 353.272770 351.757875
4.081708 354.011700 352.544759
4.091521 347.273580 348.605956
4.101334 340.455470 341.938704
4.111146 335.899320 336.938293
4.120959 333.299200 334.002415
4.130771 332.677380 333.312235
4.140584 332.466550 333.382615
4.150397 332.828680 334.272450
4.160209 332.917020 334.705543
4.170022 333.161670 334.922091
4.179835 333.527000 335.305622
4.189647 334.610200 336.152869
4.199460 334.678560 336.704530
4.209272 334.519180 336.359669
4.219085 334.963670 336.460991
4.228898 334.092350 336.805074
4.238710 334.726310 336.532579
4.248523 334.657610 336.507295
4.258336 334.169570 335.893044
4.268148 332.794070 335.014641
4.277961 331.776920 334.901664
4.287773 331.992610 334.104745
4.297586 331.120600 333.008302
4.307399 330.304560 332.186299
4.317211 328.998370 331.809160
4.327024 328.609630 330.745213
4.336836 327.807150 330.558750
4.346649 327.268980 329.962778
4.356462 327.771550 329.579167
4.366274 327.738190 328.995878
4.376087 327.268710 328.611768
4.385899 327.716930 328.563269
4.395712 327.815430 328.654705
4.405525 329.603000 328.898848
4.415337 328.886490 328.801689
4.425150 328.224830 329.388114
4.434963 329.416570 329.120844
4.444775 329.948930 329.741425
4.454588 329.369160 330.007047
4.464401 330.022380 330.019635
4.474213 330.581270 329.901786
4.484026 331.519910 330.670118
4.493838 332.589060 331.369610
4.503651 333.596770 332.849819
4.513464 333.964740 333.545880
4.523276 333.994290 334.279522
4.533089 335.955570 335.972746
4.542901 340.728420 340.858843
4.552714 349.952910 353.423541
4.562527 373.225520 379.238435
4.572339 422.499240 421.187971
4.582152 474.689410 467.957391
4.591964 491.813260 493.224009
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