#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:34:28 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249359.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_7249359 loop_ _publ_author_name 'De Zitter, Elke' 'Perl, David' 'Savko, Martin' 'Paley, Daniel W.' 'Thom, Alexander J.' 'Jeangerard, Damien' 'Brewster, Aaron S.' 'Tissot, Antoine' 'Serre, Christian' 'Shepard, William' _publ_section_title ; Elucidating metal--organic framework structures using synchrotron serial crystallography ; _journal_issue 39 _journal_name_full CrystEngComm _journal_page_first 5644 _journal_page_last 5654 _journal_paper_doi 10.1039/D4CE00735B _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C8 H10 N4 Zn' _chemical_formula_sum 'C8 H10 N4 Zn' _chemical_formula_weight 227.57 _chemical_name_common ZIF-8 _chemical_name_systematic Zn(mim)2 _space_group_crystal_system cubic _space_group_IT_number 217 _space_group_name_Hall 'I -4 2 3' _space_group_name_H-M_alt 'I -4 3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2024-04-17 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-05-06 deposited with the CCDC. 2024-07-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 16.902 _cell_length_b 16.902 _cell_length_c 16.902 _cell_measurement_reflns_used 19 _cell_measurement_temperature 100 _cell_measurement_theta_max 7.647 _cell_measurement_theta_min 1.747 _cell_volume 4828.523 _computing_data_collection MXCuBE _computing_data_reduction ; CCTBX: Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD: The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework. J Appl Crystallogr. 2002, 35: 126-136. 10.1107/S0021889801017824. DIALS: Waterman DG, Winter G, Parkhurst JM, Fuentes-Montero L, Hattne J, Brewster A, Sauter NK, Evans G. CCP4 Newsletter on Protein Crystallography 49, 16-19 (2013). cctbx.small_cell: Brewster AS, Sawaya MR, Rodriguez J, Hattne J, Echols N, McFarlane HT, Cascio D, Adams PD, Eisenberg DS, Sauter NK. Acta Cryst. D71, 357-366 (2015). 10.1107/S1399004714026145. ; _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.00 _diffrn_detector_type 'DECTRIS EIGER-9M' _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device 'Kappa-geometry diffractometer' _diffrn_measurement_device_type 'MD2 microdiffractometer with MK3 mini-kappa' _diffrn_measurement_method 'omega rotation' _diffrn_radiation_collimation '0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.730 _diffrn_reflns_av_unetI/netI 0.1242 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_number 431 _diffrn_reflns_point_group_measured_fraction_full 0.541 _diffrn_reflns_point_group_measured_fraction_max 0.541 _diffrn_reflns_theta_full 25.383 _diffrn_reflns_theta_max 25.383 _diffrn_reflns_theta_min 1.750 _diffrn_source 'Synchrotron SOLEIL' _diffrn_source_type 'U24 Undulator, PROXIMA-2 Beamline' _exptl_absorpt_coefficient_mu 1.602 _exptl_crystal_colour 'clear yellowish colourless' _exptl_crystal_density_diffrn 0.939 _exptl_crystal_description microcrystals _exptl_crystal_F_000 1392 _refine_diff_density_max 0.600 _refine_diff_density_min -0.410 _refine_diff_density_rms 0.103 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.11(10) _refine_ls_extinction_coef 0.0038(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 35 _refine_ls_number_reflns 431 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0994 _refine_ls_R_factor_gt 0.0929 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1548P)^2^+5.4305P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2456 _refine_ls_wR_factor_ref 0.2672 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_number_gt 361 _reflns_number_total 431 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00735b2.cif _cod_data_source_block zif8_dwp_edz _cod_depositor_comments 'Adding full bibliography for 7249358--7249364.cif.' _cod_original_cell_volume 4828.2 _cod_database_code 7249359 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5) 3.a Aromatic/amide H refined with riding coordinates: C3(H3) 3.b Idealised Me refined as rotating group: C4(H4A,H4B,H4C) ; _shelx_res_file ; TITL mark0 in I-43m #217 zif8_dwp_edz.res created by SHELXL-2018/3 at 16:19:34 on 17-Apr-2024 CELL 0.73 16.9016 16.9016 16.9016 90 90 90 ZERR 12 0 0 0 0 0 0 LATT -2 SYMM +Y,-X,-Z SYMM -X,-Y,+Z SYMM -Y,+X,-Z SYMM -X,+Z,-Y SYMM +X,-Y,-Z SYMM -X,-Z,+Y SYMM -Z,-Y,+X SYMM -X,+Y,-Z SYMM +Z,-Y,-X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM -Y,-Z,+X SYMM +Z,-X,-Y SYMM -Y,+Z,-X SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,-Z,-X SYMM -Y,-X,+Z SYMM +Y,+X,+Z SYMM +X,-Z,-Y SYMM +X,+Z,+Y SYMM -Z,+Y,-X SYMM +Z,+Y,+X SFAC C H N Zn DISP C 0.0034 0.0017 12.0898 DISP H 0 0 0.625 DISP N 0.0066 0.0035 20.7535 DISP Zn 0.2758 1.5072 6259.6151 UNIT 96 120 48 12 L.S. 25 0 15 PLAN 4 TEMP -173.15 CONF BOND MORE -1 BOND $H abin fmap 2 acta REM REM REM WGHT 0.154800 5.430501 EXTI 0.003831 FVAR 0.47240 ZN1 4 0.750000 0.000000 0.500000 10.25000 0.08474 0.09347 = 0.09347 0.00000 0.00000 0.00000 N1 3 0.680407 -0.029747 0.413123 11.00000 0.07582 0.04784 = 0.09029 0.01343 -0.00356 0.00175 C2 1 0.622534 0.004961 0.377466 10.50000 0.07795 0.08540 = 0.07795 0.00643 0.01282 -0.00643 C3 1 0.688977 -0.105363 0.368919 11.00000 0.06312 0.11655 = 0.08754 -0.01600 0.00224 0.00010 AFIX 43 H3 2 0.726826 -0.145785 0.378554 11.00000 -1.20000 AFIX 0 C4 1 0.597074 0.083736 0.402926 10.50000 0.07854 0.06116 = 0.07854 -0.02222 -0.01003 0.02222 PART -1 AFIX 137 H4A 2 0.603942 0.121307 0.359300 10.50000 -1.50000 H4B 2 0.629044 0.100676 0.448236 10.50000 -1.50000 H4C 2 0.541191 0.081960 0.418287 10.50000 -1.50000 AFIX 0 HKLF 4 REM mark0 in I-43m #217 REM wR2 = 0.2672, GooF = S = 1.093, Restrained GooF = 1.093 for all data REM R1 = 0.0929 for 361 Fo > 4sig(Fo) and 0.0994 for all 431 data REM 35 parameters refined using 0 restraints END WGHT 0.1545 5.4669 REM Highest difference peak 0.600, deepest hole -0.410, 1-sigma level 0.103 Q1 1 0.7602 -0.0013 0.3546 11.00000 0.05 0.42 Q2 1 0.7479 -0.2521 0.2521 10.16667 0.05 0.42 Q3 1 0.5000 0.2470 0.5000 10.25000 0.05 0.39 Q4 1 0.6869 0.0457 0.4229 11.00000 0.05 0.37 ; _shelx_res_checksum 88040 _shelx_hkl_file ; 0 1 1 7633.12 690.39 0 2 011775.42 1443.57 0 2 2 6034.37 533.83 0 3 1 7193.67 534.96 0 3 3 1142.60 62.02 0 4 0 74.80 49.94 0 4 2 562.99 55.31 0 4 421712.91 2808.66 0 5 1 81.38 13.74 0 5 3 355.29 44.58 0 5 5 993.86 190.47 0 6 0 1415.98 201.39 0 6 2 1368.90 224.87 0 6 4 445.23 61.97 0 6 6 1468.56 270.09 0 7 1 1194.01 152.77 0 7 3 160.29 33.75 0 7 5 869.50 114.26 0 7 7 1204.84 160.68 0 8 0 8150.30 1784.84 0 8 2 161.42 24.95 0 8 4 7275.02 646.62 0 8 6 1130.23 124.61 0 8 8 4413.83 686.35 0 9 1 1828.24 233.65 0 9 3 110.06 22.08 0 9 5 47.31 12.08 0 9 7 687.89 63.57 0 9 9 183.82 49.08 0 10 0 1036.38 285.06 0 10 2 163.64 31.33 0 10 4 4.87 3.02 0 10 6 587.12 54.72 0 10 8 491.68 46.51 0 10 10 73.49 14.17 0 11 1 557.13 95.40 0 11 3 934.38 94.05 0 11 5 634.21 57.96 0 11 7 345.00 36.50 0 11 9 53.74 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1.6016 5 11 8 3.1275 -0.3861 5 11 10 -0.4684 -1.1071 5 12 5 7.5165 -1.6818 5 12 7 -1.3099 -0.8088 5 12 9 6.8509 1.1531 5 12 11 -3.5054 1.0121 5 13 6 -0.1516 -0.8198 5 13 8 -2.0060 1.5580 5 13 10 -2.7699 -1.3842 5 13 12 -0.9642 -0.5860 5 14 5 -3.8192 -1.2370 5 14 7 0.6387 1.6747 5 14 9 -5.4359 -4.5826 5 14 11 -0.6813 1.8716 5 14 13 -3.8489 -0.0989 5 15 6 1.4360 -0.4666 5 15 8 -0.5369 -3.2522 5 15 10 0.4293 -1.4605 5 15 12 0.5859 1.1440 5 16 5 0.6360 -0.6419 5 16 7 -2.5140 -4.1319 5 16 9 -0.1283 3.4259 5 17 6 -0.3627 -0.4184 5 17 8 -5.5996 -0.6745 5 18 5 -4.0451 0.7513 6 6 6 -21.4305 -0.3334 6 7 7 -10.9833 -0.6015 6 8 6 0.6927 0.4085 6 8 8 -1.1840 1.2480 6 9 7 -1.0567 1.0568 6 9 9 0.0505 0.3142 6 10 6 -5.4679 1.6283 6 10 8 0.7400 0.2002 6 10 10 -1.0908 -3.8733 6 11 7 -0.8337 0.5192 6 11 9 5.2524 2.2480 6 11 11 0.1513 1.0173 6 12 6 -0.3331 -0.6490 6 12 8 2.5528 3.0158 6 12 10 2.9885 3.2917 6 12 12 0.1610 -3.6507 6 13 7 -8.3194 -2.3992 6 13 9 -1.3196 0.3354 6 13 11 -1.9811 -0.9088 6 13 13 0.2269 -3.9694 6 14 6 -9.8029 -4.3369 6 14 8 -3.5060 0.2615 6 14 10 -2.8573 -2.7787 6 14 12 0.1861 0.6266 6 15 7 -2.1566 0.5965 6 15 9 -0.3613 -1.3177 6 15 11 3.3729 0.3094 6 16 6 5.4798 3.6235 6 16 8 -6.1362 -2.9126 6 16 10 4.9203 -1.0802 6 17 7 -2.1806 -1.4497 7 8 7 -2.7469 -1.7300 7 9 8 0.4387 0.1096 7 10 7 1.2355 -1.4078 7 10 9 -5.5813 -1.7005 7 11 8 2.3228 1.2574 7 11 10 1.1731 -0.2621 7 12 7 4.4883 1.7806 7 12 9 0.4612 4.5400 7 12 11 1.4265 1.5348 7 13 8 2.2697 -0.6162 7 13 10 -6.1965 0.9181 7 13 12 6.9887 -3.0609 7 14 7 -5.9755 -5.1651 7 14 9 -1.6297 0.4146 7 14 11 2.9221 -0.2665 7 15 8 -4.9067 -0.0476 7 15 10 6.6448 -1.3824 7 16 7 -4.4848 0.0996 7 16 9 0.4523 -0.9005 8 8 8 0.2443 -1.3090 8 9 9 -1.0649 2.2925 8 10 8 -2.5576 -1.4900 8 10 10 -2.0359 -2.3192 8 11 9 -4.7543 0.6569 8 11 11 5.3890 1.4421 8 12 8 -1.5920 4.8802 8 12 10 0.0838 2.3021 8 12 12 -0.1607 1.7987 8 13 9 -4.5394 3.0978 8 13 11 -2.5631 0.6363 8 14 8 0.9891 -0.0389 8 14 10 -3.6077 -0.2374 8 15 9 -0.9783 1.1455 8 16 8 -8.1044 1.2885 9 10 9 0.5305 -0.0680 9 11 10 4.9468 0.7017 9 12 9 1.7862 2.4239 9 12 11 1.1987 1.4243 9 13 10 -1.4888 -2.9239 9 13 12 -4.4605 2.0132 9 14 9 -5.4343 -0.3175 10 10 10 -2.1053 0.5446 10 11 11 -4.2371 -0.4967 10 12 10 6.7823 -3.2071 10 12 12 -2.3709 2.5543 10 13 11 3.0454 -0.4382 11 12 11 -1.5109 -1.0957 0 0 0 0.0 0.0 ; _shelx_fab_checksum 18734 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x, z, -y' 'x, -y, -z' '-x, -z, y' '-z, -y, x' '-x, y, -z' 'z, -y, -x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, z+1/2, -y+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, -z+1/2, y+1/2' '-z+1/2, -y+1/2, x+1/2' '-x+1/2, y+1/2, -z+1/2' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, x+1/2, y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1/2, x+1/2' 'z+1/2, -x+1/2, -y+1/2' '-y+1/2, z+1/2, -x+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 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 _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.750000 0.000000 0.500000 0.0906(12) Uani 1 4 d S T P . . N1 N 0.6804(5) -0.0297(4) 0.4131(5) 0.071(2) Uani 1 1 d . . . . . C2 C 0.6225(5) 0.0050(16) 0.3775(5) 0.080(4) Uani 1 2 d S T P . . C3 C 0.6890(7) -0.1054(9) 0.3689(7) 0.089(3) Uani 1 1 d . . . . . H3 H 0.726826 -0.145785 0.378554 0.107 Uiso 1 1 calc R U . . . C4 C 0.5971(7) 0.0837(8) 0.4029(7) 0.073(4) Uani 1 2 d S T P . . H4A H 0.603942 0.121307 0.359300 0.109 Uiso 0.5 1 calc R U P A -1 H4B H 0.629044 0.100676 0.448236 0.109 Uiso 0.5 1 calc R U P A -1 H4C H 0.541191 0.081960 0.418287 0.109 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0847(17) 0.0935(14) 0.0935(14) 0.000 0.000 0.000 N1 0.076(5) 0.048(4) 0.090(5) 0.013(4) -0.004(5) 0.002(3) C2 0.078(5) 0.085(9) 0.078(5) 0.006(6) 0.013(7) -0.006(6) C3 0.063(6) 0.117(9) 0.088(7) -0.016(7) 0.002(5) 0.000(6) C4 0.079(5) 0.061(7) 0.079(5) -0.022(5) -0.010(7) 0.022(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0066 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2758 1.5072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N1 111.4(3) . 31_655 ? N1 Zn1 N1 111.4(3) 31_655 6_556 ? N1 Zn1 N1 105.7(5) . 6_556 ? N1 Zn1 N1 105.7(5) 31_655 29_645 ? N1 Zn1 N1 111.4(3) . 29_645 ? N1 Zn1 N1 111.4(3) 6_556 29_645 ? C2 N1 Zn1 133.9(11) . . ? C2 N1 C3 103.3(12) . . ? C3 N1 Zn1 122.8(7) . . ? N1 C2 N1 120(2) 23_656 . ? N1 C2 C4 119.9(10) 23_656 . ? N1 C2 C4 119.9(10) . . ? N1 C3 H3 126.7 . . ? C3 C3 N1 106.6(6) 23_656 . ? C3 C3 H3 126.7 23_656 . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N1 1.947(9) . ? Zn1 N1 1.947(9) 6_556 ? Zn1 N1 1.947(9) 29_645 ? Zn1 N1 1.947(9) 31_655 ? N1 C2 1.290(14) . ? N1 C3 1.487(16) . ? C2 C4 1.46(3) . ? C3 C3 1.38(2) 23_656 ? C3 H3 0.9500 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 N1 C2 N1 179.2(5) . . . 23_656 ? Zn1 N1 C2 C4 -1(2) . . . . ? Zn1 N1 C3 C3 -178.7(4) . . . 23_656 ? C2 N1 C3 C3 -1.0(10) . . . 23_656 ? C3 N1 C2 N1 1.9(18) . . . 23_656 ? C3 N1 C2 C4 -178.4(14) . . . . ?