#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:34:28 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249360.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_7249360 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 _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 16.99(4) _cell_length_b 16.99(4) _cell_length_c 16.99(4) _cell_measurement_temperature 100 _cell_volume 4904(2) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection MXCuBE _computing_data_reduction 'XDS (Kabsch, 2010)' _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 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 1.003 _diffrn_measured_fraction_theta_max 1.000 _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 0.7293 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_unetI/netI 0.0207 _diffrn_reflns_Laue_measured_fraction_full 1.003 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 17564 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 22.874 _diffrn_reflns_theta_max 22.874 _diffrn_reflns_theta_min 1.739 _diffrn_source 'Synchrotron SOLEIL' _diffrn_source_type 'U24 Undulator, PROXIMA-2 Beamline' _exptl_absorpt_coefficient_mu 1.572 _exptl_crystal_colour 'clear yellowish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.925 _exptl_crystal_description microcrystals _exptl_crystal_F_000 1392 _refine_diff_density_max 0.208 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.060 _refine_ls_abs_structure_details ; Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.074(17) _refine_ls_extinction_coef 0.0016(6) _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 1.114 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 35 _refine_ls_number_reflns 618 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0462 _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^)+(0.1026P)^2^+0.3696P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1281 _refine_ls_wR_factor_ref 0.1289 _reflns_Friedel_coverage 0.781 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 607 _reflns_number_total 618 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00735b2.cif _cod_data_source_block zif8_sg229_unmerged_a_solventmask _cod_depositor_comments 'Adding full bibliography for 7249358--7249364.cif.' _cod_original_cell_volume 4904(31) _cod_database_code 7249360 _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: H00A(0.5) H00B(0.5) H00C(0.5) 3.a Aromatic/amide H refined with riding coordinates: C004(H004) 3.b Idealised Me refined as rotating group: C005(H00A,H00B,H00C) ; _shelx_res_file ; TITL ZIF8_SG229_unmerged_a.res in I-43m zif8_sg229_unmerged_a_solventmask.res created by SHELXL-2018/3 at 16:43:52 on 17-Apr-2024 REM Old TITL ZIF-8 Elke s premade ins-file REM SHELXT solution in I-43m: R1 0.064, Rweak 0.055, Alpha 0.009 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.029 ( 0.012 ) from 262 Parsons' quotients REM Formula found by SHELXT: C8 N4 Zn CELL 0.7293 16.99 16.99 16.99 90 90 90 ZERR 12 0.0353 0.0353 0.0353 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,+Z SYMM -Y,-X,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM +X,+Z,+Y SYMM -X,+Z,-Y SYMM -X,-Z,+Y SYMM +X,-Z,-Y SYMM +Z,+Y,+X SYMM +Z,-Y,-X SYMM -Z,+Y,-X SYMM -Z,-Y,+X SFAC C H N Zn DISP C 0.0024 0.0017 12.0603 DISP H 0 0 0.625 DISP N 0.0046 0.0035 20.6952 DISP Zn 0.2046 1.5012 6240.4192 UNIT 96 120 48 12 L.S. 10 PLAN 4 TEMP -173.15 CONF BOND LIST 6 MORE -1 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.102600 0.369600 EXTI 0.001650 FVAR 0.27263 ZN01 4 0.000000 0.250000 0.500000 10.25000 0.09213 0.08716 = 0.09213 0.00000 0.00000 0.00000 N002 3 0.030497 0.317873 0.589800 11.00000 0.08449 0.10052 = 0.09369 0.00416 -0.00162 0.00034 C003 1 -0.009012 0.376478 0.623522 10.50000 0.08180 0.08566 = 0.08566 -0.00645 -0.00783 0.00783 C004 1 0.101991 0.314641 0.629729 11.00000 0.09089 0.13028 = 0.11859 -0.02557 -0.00163 0.01926 AFIX 43 H004 2 0.143716 0.278936 0.619210 11.00000 -1.20000 AFIX 0 C005 1 -0.088707 0.405695 0.594305 10.50000 0.10403 0.12755 = 0.12755 -0.02993 -0.01199 0.01199 PART -1 AFIX 137 H00A 2 -0.106247 0.372864 0.550242 10.50000 -1.50000 H00B 2 -0.083868 0.460431 0.576765 10.50000 -1.50000 H00C 2 -0.127215 0.402563 0.637136 10.50000 -1.50000 AFIX 0 HKLF 4 REM ZIF8_SG229_unmerged_a.res in I-43m REM wR2 = 0.1289, GooF = S = 1.114, Restrained GooF = 1.114 for all data REM R1 = 0.0462 for 607 Fo > 4sig(Fo) and 0.0467 for all 618 data REM 35 parameters refined using 0 restraints END WGHT 0.1027 0.3700 REM Highest difference peak 0.208, deepest hole -0.313, 1-sigma level 0.060 Q1 1 -0.0846 0.3077 0.5033 11.00000 0.05 0.21 Q2 1 0.0000 0.3502 0.5000 10.50000 0.05 0.20 Q3 1 -0.0700 0.2831 0.5628 11.00000 0.05 0.20 Q4 1 -0.0840 0.2813 0.5429 11.00000 0.05 0.20 ; _shelx_res_checksum 77074 _shelx_hkl_file ; -1 0 -1 8169.86 769.30 -1 0 1 7594.10 371.73 -1 0 1 8840.10 436.40 1 -1 0 7322.46 359.03 1 -1 0 9027.60 446.59 1 0 -1 7238.31 354.31 0 1 -1 8538.93 802.96 0 1 -1 7662.01 378.37 0 1 -1 7465.66 365.53 -2 0 0 3380.74 317.85 2 0 0 3847.25 361.69 0 2 0 2988.03 84.12 2 -1 -1 2871.41 141.92 1 -2 -1 3011.66 91.34 -2 1 -1 3519.50 331.43 -2 1 -1 3101.71 87.77 -2 1 -1 3117.95 94.68 -1 2 -1 3169.63 155.60 -1 2 -1 3216.86 159.14 -1 2 -1 3178.49 96.48 -1 2 -1 3140.10 88.86 -1 2 -1 2790.21 262.48 -1 1 -2 3275.92 310.17 -2 -1 1 3429.45 169.77 -2 -1 1 3460.46 326.12 -2 -1 1 3185.86 156.48 -1 -2 1 3531.32 173.32 -1 -2 1 3501.79 173.46 -1 -1 2 3194.72 302.94 -1 -1 2 3408.78 169.18 -1 -1 2 3501.79 172.43 -2 1 1 3255.25 159.73 -2 1 1 3079.56 93.36 -2 1 1 3253.77 160.91 -2 1 1 3054.47 86.33 -1 2 1 3137.14 88.64 2 -1 1 3280.35 309.43 2 -1 1 3280.35 99.50 1 -2 1 3267.06 92.37 1 -2 1 3343.83 314.90 1 -2 1 3185.86 96.77 1 -1 2 3215.39 304.86 2 1 -1 3349.73 164.46 2 1 -1 3392.54 168.00 2 1 -1 3154.86 296.88 1 2 -1 3303.96 163.57 1 2 -1 3323.16 163.13 1 1 -2 3191.76 302.20 1 1 -2 3318.73 164.60 1 1 -2 3337.92 164.16 -2 0 -2 1244.53 120.59 -2 0 2 1271.83 63.73 -2 0 2 1178.68 58.76 -2 2 0 1231.83 38.32 -2 2 0 1206.88 35.48 2 -2 0 1119.63 33.05 2 -2 0 1170.85 57.63 2 -2 0 1180.74 58.61 2 -2 0 1178.53 36.82 0 -2 2 1221.79 61.00 0 -2 2 1234.63 118.12 0 -2 2 1178.23 59.26 2 0 -2 1189.31 59.14 2 0 -2 1216.77 60.82 0 2 -2 1287.92 122.52 0 2 -2 1227.99 61.15 0 2 -2 1205.25 60.41 -2 2 -2 8525.65 417.94 -2 2 -2 8445.93 794.99 -2 2 -2 8791.38 434.77 -2 -2 2 8655.56 815.07 -2 -2 2 8772.19 430.05 -2 -2 2 8854.86 437.73 2 -2 2 8184.62 771.07 2 2 -2 9999.00 940.41 2 2 -2 9049.73 447.32 2 2 -2 9160.46 448.80 -3 -1 0 905.12 26.01 -3 -1 0 904.38 27.75 -3 -1 0 1034.74 98.10 0 -3 -1 915.31 28.60 0 -3 -1 907.63 26.69 -3 1 0 970.52 28.83 -3 1 0 924.61 29.10 0 3 1 939.08 29.26 0 3 1 938.93 27.55 3 -1 0 953.25 30.04 3 -1 0 825.55 77.87 3 -1 0 951.63 28.34 0 -3 1 991.34 93.63 0 -3 1 934.35 46.50 0 -3 1 949.41 47.67 0 3 -1 979.67 49.07 0 3 -1 981.15 48.73 0 3 -1 907.04 26.84 0 3 -1 927.12 29.11 1 0 -3 1038.88 52.70 1 0 -3 1020.27 51.38 -3 0 -1 927.56 27.25 -3 0 -1 916.78 28.66 -3 0 -1 1016.88 97.14 -3 0 1 898.03 44.94 -3 0 1 892.72 44.30 -1 3 0 918.70 28.98 -1 3 0 915.75 27.40 3 0 1 991.34 95.56 3 0 1 983.66 30.84 1 -3 0 974.50 29.10 1 -3 0 990.01 31.22 0 -1 3 964.02 95.28 3 0 -1 902.32 28.15 3 0 -1 899.66 26.38 1 3 0 931.11 27.00 1 3 0 909.55 28.08 0 1 -3 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17.60 1 -2 3 194.58 22.14 1 -2 3 196.79 11.59 1 2 -3 198.41 21.35 -3 0 -3 168.59 20.96 -3 0 3 139.63 8.43 -3 0 3 137.09 8.40 -3 3 0 148.96 6.47 -3 3 0 150.00 6.37 3 -3 0 139.26 6.14 3 -3 0 141.35 6.28 0 -3 3 146.63 9.05 0 -3 3 137.88 8.54 0 -3 3 143.03 16.82 3 0 -3 133.86 7.97 3 0 -3 148.82 8.54 0 3 -3 144.33 15.44 0 3 -3 139.35 8.35 0 3 -3 145.80 8.57 3 -2 -3 1675.60 83.88 3 -2 -3 1694.79 84.25 3 -3 -2 1705.13 53.25 3 -3 -2 1640.18 48.35 -3 2 -3 1703.65 162.83 -3 3 -2 1702.18 84.52 -3 3 -2 1774.51 167.70 -3 3 -2 1649.03 48.88 -3 3 -2 1662.32 83.22 -3 3 -2 1675.60 52.70 -2 3 -3 1668.22 83.97 -2 3 -3 1651.99 82.48 -2 3 -3 1749.42 166.38 -3 -2 3 1736.13 87.29 -3 -2 3 1868.99 93.33 -3 -3 2 1740.56 165.05 -3 -3 2 1771.56 88.84 -3 -3 2 1744.99 86.81 -2 -3 3 1705.13 163.42 -2 -3 3 1870.47 93.49 -2 -3 3 1764.19 88.77 3 -2 3 1570.78 151.76 3 -3 2 1591.45 151.46 2 -3 3 1747.95 167.85 3 2 -3 1697.75 161.80 3 2 -3 1650.51 82.72 3 2 -3 1668.22 83.04 3 3 -2 1550.12 145.91 2 3 -3 1737.61 164.75 2 3 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2.1951 1 12 1 0.4559 -3.0548 1 12 3 0.7296 -6.0504 1 12 5 0.1120 -0.6616 1 12 7 0.5091 -3.4287 1 12 9 -1.8189 3.4546 1 12 11 1.2166 -5.9880 1 13 2 0.4715 5.9260 1 13 4 0.6999 -3.3360 1 13 6 -0.9750 2.8213 1 13 8 0.0531 1.0163 1 13 10 -0.7430 0.5306 1 13 12 0.5128 -0.8207 1 14 1 -2.6059 11.1849 1 14 3 -0.6202 0.7691 1 14 5 -0.9858 4.1620 1 14 7 -0.8017 2.9456 1 14 9 -0.9462 -0.8264 1 14 11 -0.6665 0.7699 1 15 2 -2.4160 4.1104 1 15 4 0.7336 -0.3445 1 15 6 -0.6584 2.2935 1 15 8 0.7953 -2.3174 1 15 10 -0.9005 -0.1480 1 16 1 0.5633 -2.1983 1 16 3 0.5187 -0.3945 1 16 5 0.2109 -0.4581 1 16 7 0.5884 -2.2383 1 17 2 -0.6906 -0.5635 1 17 4 0.2097 -0.3238 1 17 6 -0.2988 0.0862 1 18 1 -0.8359 0.4279 2 2 2 10.6204 19.6995 2 3 3 -4.4122 -1.7931 2 4 2 -2.2943 8.0089 2 4 4 2.5949 -8.3432 2 5 3 -3.6133 7.3796 2 5 5 4.0156 -1.3945 2 6 2 -0.3789 5.7852 2 6 4 -2.7128 -2.1823 2 6 6 -1.7424 -0.0120 2 7 3 -0.1341 -9.0918 2 7 5 -0.8486 -2.9122 2 7 7 2.3225 3.5503 2 8 2 0.7656 7.4898 2 8 4 2.6188 -4.4299 2 8 6 0.4544 0.9576 2 8 8 -2.0162 -5.6626 2 9 3 1.6227 4.0389 2 9 5 -3.2839 0.9505 2 9 7 1.8295 -8.0500 2 9 9 -2.7319 2.4107 2 10 2 -1.9780 -5.3772 2 10 4 0.9824 -0.3383 2 10 6 -1.6691 -4.8107 2 10 8 0.2953 1.4073 2 10 10 -0.1971 -4.1729 2 11 3 0.1784 -0.8565 2 11 5 -0.8046 -4.5434 2 11 7 -1.1151 4.1980 2 11 9 -2.9252 0.5681 2 11 11 0.6477 -2.7831 2 12 2 0.0915 1.9113 2 12 4 -0.2182 -0.5095 2 12 6 0.4342 2.2923 2 12 8 -4.0496 3.2010 2 12 10 -0.7349 1.9672 2 12 12 -0.0078 -0.5670 2 13 3 -0.3981 -0.9678 2 13 5 0.0765 2.5882 2 13 7 -0.9651 -2.4570 2 13 9 -1.5467 3.0207 2 13 11 -0.2778 -1.2968 2 14 2 -4.3857 2.1382 2 14 4 1.0971 -0.9011 2 14 6 -3.9483 -2.1692 2 14 8 -0.1515 0.4103 2 14 10 -1.6986 -3.3849 2 15 3 -0.5197 -0.6060 2 15 5 -1.3256 -0.8967 2 15 7 -0.7661 0.6087 2 15 9 -0.9644 -1.0701 2 16 2 0.4547 0.5939 2 16 4 -0.3742 0.4492 2 16 6 1.3908 -0.0597 2 16 8 -0.8849 0.4348 2 17 3 -0.4384 0.1260 2 17 5 -0.2027 0.1587 3 4 3 -0.2697 0.7860 3 5 4 -1.3128 -2.8479 3 6 3 -9.2622 -6.9936 3 6 5 0.6706 -2.6473 3 7 4 -1.4762 -0.2349 3 7 6 4.0681 -7.4667 3 8 3 2.6986 0.1202 3 8 5 -0.2214 0.2831 3 8 7 1.8348 6.3150 3 9 4 -0.0490 1.2762 3 9 6 -0.2207 -1.5668 3 9 8 0.0899 0.4445 3 10 3 1.6019 -0.0182 3 10 5 -0.1904 -6.4662 3 10 7 -0.7068 -2.6352 3 10 9 0.3881 -1.3046 3 11 4 0.1994 2.3745 3 11 6 0.1720 -6.4619 3 11 8 -2.6991 6.1136 3 11 10 0.1656 -2.6310 3 12 3 -2.0185 12.6377 3 12 5 1.8322 -4.7661 3 12 7 0.4373 4.7776 3 12 9 -0.8640 1.9204 3 12 11 0.4768 1.9398 3 13 4 1.3208 3.8287 3 13 6 -0.1666 -2.5618 3 13 8 1.0666 0.1230 3 13 10 -0.9319 -0.7476 3 13 12 0.6241 0.8112 3 14 3 0.0386 -4.2089 3 14 5 -0.8486 -0.0922 3 14 7 -2.1798 -2.5637 3 14 9 -0.5357 0.0026 3 14 11 -0.5428 -0.8898 3 15 4 -0.1170 -0.1930 3 15 6 -0.7706 -0.8333 3 15 8 -0.1746 2.9471 3 16 3 0.8274 2.7463 3 16 5 1.1121 -1.2233 3 16 7 0.9200 2.4005 3 17 4 0.4009 -0.0583 4 4 4 0.9484 -7.4029 4 5 5 -1.3952 -4.1382 4 6 4 -2.9016 5.2358 4 6 6 1.7994 -3.0315 4 7 5 0.8779 3.9563 4 7 7 0.2014 -2.5650 4 8 4 -0.8187 -0.8872 4 8 6 -0.2767 -0.0076 4 8 8 0.8063 -2.9874 4 9 5 0.0270 -4.5920 4 9 7 -1.3781 3.7837 4 9 9 2.3590 -4.9032 4 10 4 0.8185 2.3242 4 10 6 -0.4842 2.7898 4 10 8 -1.3443 -0.3231 4 10 10 0.5313 -0.1746 4 11 5 1.0121 -1.6035 4 11 7 -0.5432 0.5322 4 11 9 0.2014 0.0719 4 11 11 0.2538 -0.0170 4 12 4 1.3687 0.0581 4 12 6 0.4668 -3.6727 4 12 8 3.5132 -0.0819 4 12 10 -0.7295 0.1790 4 12 12 2.1655 -0.9738 4 13 5 1.0858 -3.4258 4 13 7 0.4770 2.3196 4 13 9 0.2486 -0.4213 4 13 11 0.9829 -0.3293 4 14 4 -0.1661 0.3856 4 14 6 -0.1810 2.7972 4 14 8 -0.6210 -0.0825 4 14 10 0.5900 0.9996 4 15 5 0.1087 0.1235 4 15 7 0.7632 1.6439 4 15 9 1.2552 0.9218 4 16 4 1.4221 -0.0935 4 16 6 -0.5928 0.5682 5 6 5 0.2308 1.5027 5 7 6 -1.3679 3.3821 5 8 5 -1.0758 -3.7806 5 8 7 -0.6248 1.0685 5 9 6 -0.2886 0.6840 5 9 8 0.5534 -0.7142 5 10 5 -0.0245 4.4020 5 10 7 -0.5062 2.4738 5 10 9 -1.4080 -0.9875 5 11 6 -0.7045 1.1893 5 11 8 1.2589 -2.3406 5 11 10 -0.7997 1.5750 5 12 5 -0.1062 -3.9349 5 12 7 0.5977 -0.7263 5 12 9 0.5397 2.1741 5 12 11 0.8823 -1.9774 5 13 6 -1.7837 3.2270 5 13 8 -0.0464 0.9144 5 13 10 0.0690 0.3105 5 14 5 0.2011 0.9807 5 14 7 -0.3617 1.5375 5 14 9 1.1865 -1.4188 5 15 6 1.0037 -0.8449 5 15 8 1.5036 -1.1426 5 16 5 -1.4327 0.2530 6 6 6 1.8038 -1.7970 6 7 7 1.5979 5.3324 6 8 6 -0.2288 5.9090 6 8 8 -0.3940 0.9256 6 9 7 0.3260 -0.2974 6 9 9 -2.4545 3.7047 6 10 6 -0.5661 -3.9486 6 10 8 -0.0837 1.7104 6 10 10 -3.7196 -1.0879 6 11 7 -0.3145 -2.3492 6 11 9 -0.0335 0.1881 6 11 11 -0.1876 0.4040 6 12 6 -0.7847 2.2457 6 12 8 0.5057 -0.0951 6 12 10 0.5332 1.7089 6 12 12 -0.5756 -0.0471 6 13 7 -1.0187 -0.6538 6 13 9 -0.1245 1.5023 6 13 11 -0.6111 -0.5547 6 14 6 -1.6083 -2.9084 6 14 8 0.2493 -0.6028 6 15 7 -0.5502 -1.7716 6 16 6 0.1946 0.7319 7 8 7 -1.1679 -2.2186 7 9 8 0.2791 1.3804 7 10 7 -0.5835 -2.9678 7 10 9 -1.7577 -0.4312 7 11 8 1.0233 -3.4826 7 11 10 -0.7392 -0.0961 7 12 7 1.7760 -2.3919 7 12 9 1.7758 2.0237 7 12 11 0.1712 -1.5166 7 13 8 1.0864 0.7542 7 13 10 -0.3535 -0.8830 7 14 7 -2.0787 -2.5630 7 14 9 -0.3912 0.0761 8 8 8 1.9700 -4.8486 8 9 9 1.1782 1.6083 8 10 8 -0.2923 -0.5491 8 10 10 -1.2297 -2.5845 8 11 9 0.4681 -0.7737 8 11 11 -0.0705 -3.0647 8 12 8 4.0972 0.5295 8 12 10 0.1815 -0.0425 8 13 9 0.5912 1.9511 8 14 8 -1.2183 0.3463 9 10 9 -1.4618 0.2808 9 11 10 -0.6663 -0.9761 9 12 9 0.8442 2.0775 10 10 10 -1.7652 2.5497 0 0 0 0.0 0.0 ; _shelx_fab_checksum 69047 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+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, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+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' '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' '-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' '-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 Zn01 Zn 0.000000 0.250000 0.500000 0.0905(7) Uani 1 4 d S T P . . N002 N 0.0305(3) 0.3179(3) 0.5898(3) 0.0929(13) Uani 1 1 d . . . . . C003 C -0.0090(8) 0.3765(3) 0.6235(3) 0.084(2) Uani 1 2 d S T P . . C004 C 0.1020(5) 0.3146(6) 0.6297(5) 0.113(2) Uani 1 1 d . . . . . H004 H 0.143716 0.278936 0.619210 0.136 Uiso 1 1 calc R U . . . C005 C -0.0887(7) 0.4057(6) 0.5943(6) 0.120(4) Uani 1 2 d S T P . . H00A H -0.106247 0.372864 0.550242 0.180 Uiso 0.5 1 calc R U P A -1 H00B H -0.083868 0.460431 0.576765 0.180 Uiso 0.5 1 calc R U P A -1 H00C H -0.127215 0.402563 0.637136 0.180 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 Zn01 0.0921(7) 0.0872(9) 0.0921(7) 0.000 0.000 0.000 N002 0.084(3) 0.101(3) 0.094(3) 0.004(3) -0.002(2) 0.000(2) C003 0.082(6) 0.086(2) 0.086(2) -0.006(3) -0.008(3) 0.008(3) C004 0.091(4) 0.130(6) 0.119(5) -0.026(5) -0.002(4) 0.019(4) C005 0.104(6) 0.128(5) 0.128(5) -0.030(7) -0.012(5) 0.012(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0024 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 0.0046 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2046 1.5012 '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 N002 Zn01 N002 109.80(17) 48 3_556 ? N002 Zn01 N002 108.8(3) 3_556 . ? N002 Zn01 N002 109.80(17) 48 . ? N002 Zn01 N002 108.8(3) 48 46_455 ? N002 Zn01 N002 109.80(17) 3_556 46_455 ? N002 Zn01 N002 109.80(17) 46_455 . ? C003 N002 Zn01 129.4(6) . . ? C003 N002 C004 105.1(7) . . ? C004 N002 Zn01 125.5(5) . . ? N002 C003 N002 113.0(11) . 20_566 ? N002 C003 C005 123.5(5) 20_566 . ? N002 C003 C005 123.5(5) . . ? N002 C004 H004 125.8 . . ? C004 C004 N002 108.5(4) 20_566 . ? C004 C004 H004 125.8 20_566 . ? C003 C005 H00A 109.5 . . ? C003 C005 H00B 109.5 . . ? C003 C005 H00C 109.5 . . ? H00A C005 H00B 109.5 . . ? H00A C005 H00C 109.5 . . ? H00B C005 H00C 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 Zn01 N002 1.981(7) 48 ? Zn01 N002 1.981(7) . ? Zn01 N002 1.981(7) 3_556 ? Zn01 N002 1.981(7) 46_455 ? N002 C003 1.331(9) . ? N002 C004 1.392(10) . ? C003 C005 1.525(18) . ? C004 C004 1.337(16) 20_566 ? C004 H004 0.9500 . ? C005 H00A 0.9800 . ? C005 H00B 0.9800 . ? C005 H00C 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 Zn01 N002 C003 N002 -178.9(3) . . . 20_566 ? Zn01 N002 C003 C005 -3.0(13) . . . . ? Zn01 N002 C004 C004 178.6(3) . . . 20_566 ? C003 N002 C004 C004 0.5(6) . . . 20_566 ? C004 N002 C003 N002 -0.9(11) . . . 20_566 ? C004 N002 C003 C005 175.1(10) . . . . ?