#------------------------------------------------------------------------------ #$Date: 2020-08-09 04:29:37 +0300 (Sun, 09 Aug 2020) $ #$Revision: 255210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705077.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_7705077 loop_ _publ_author_name 'Wang, Jun' 'Deng, Shu-Qi' 'Zhao, Ting-Ting' 'Zheng, Sheng-Run' 'Cai, Songliang' 'Fan, Jun' 'Zhang, Wei-Guang' _publ_section_title ; A Mn(II)-MOF with inherent missing metal ion defects based on a imidazole-tetrazole tripodal ligand and its application on supercapacitor ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01666G _journal_year 2020 _chemical_formula_sum 'C112 H86 Cl3 Mn10 N86 O27' _chemical_formula_weight 3724.41 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2020-07-27 deposited with the CCDC. 2020-08-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 19.1551(3) _cell_length_b 19.1551(3) _cell_length_c 19.1551(3) _cell_measurement_reflns_used 3587 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.6300 _cell_measurement_theta_min 2.3810 _cell_volume 7028.35(19) _computing_cell_refinement 'Bruker FRAMBO' _computing_data_collection 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.913 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_unetI/netI 0.0284 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.913 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 14638 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.913 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.557 _diffrn_reflns_theta_min 2.126 _exptl_absorpt_coefficient_mu 0.514 _exptl_absorpt_correction_T_max 0.960 _exptl_absorpt_correction_T_min 0.940 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.880 _exptl_crystal_description block _exptl_crystal_F_000 1877 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.799 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 103 _refine_ls_number_reflns 1825 _refine_ls_number_restraints 70 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0639 _refine_ls_shift/su_max 0.090 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+7.5607P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1899 _refine_ls_wR_factor_ref 0.2022 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1410 _reflns_number_total 1825 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01666g2.cif _cod_data_source_block SCNU-Z3 _cod_original_cell_volume 7028.3(3) _cod_database_code 7705077 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_res_file ; TITL 1 in Pm-3m s.res created by SHELXL-2016/6 at 09:42:27 on 27-Jul-2020 CELL 0.71073 19.1551 19.1551 19.1551 90.000 90.000 90.000 ZERR 1.00 0.0003 0.0003 0.0003 0.000 0.000 0.000 LATT 1 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 O CL MN UNIT 112 86 86 27 3 10 L.S. 120 ACTA BOND ABIN FMAP 2 PLAN 20 REM EXYZ N1 C01 REM EADP N1 C01 REM EXYZ C1 N01 REM EADP C1 N01 REM EXYZ C2 N02 REM EADP C2 N02 EADP C2 N1B EADP N1 N2B C3B EADP N2 C1B C4B SADI N3 C7 N3 C8 SADI C5 C7 C5 C8 DFIX 1.53 C5 C6 DFIX -2.5 C6 N3 WGHT 0.107500 7.560700 FVAR 0.26211 0.14967 0.33124 0.13177 0.41891 0.08309 0.17329 FVAR 0.36423 0.09305 MN1 6 0.141462 0.500000 0.000000 10.18750 0.03032 0.01666 = 0.02026 0.00000 0.00000 0.00000 CL1 5 0.000000 0.500000 0.000000 10.06250 0.02994 0.01860 = 0.02994 0.00000 0.00000 0.00000 C4 1 0.238883 0.238883 0.149688 10.50000 0.03912 0.03912 = 0.03606 0.01467 0.01467 0.01294 AFIX 43 H4 2 0.258689 0.258687 0.110030 10.50000 -1.20000 AFIX 0 C3 1 0.179546 0.268397 0.179546 10.50000 0.03575 0.04093 = 0.03575 0.01138 0.00746 0.01138 O1 4 0.257701 0.500000 0.000000 10.18750 0.05495 0.05755 = 0.04617 0.00000 0.00000 0.00000 ISOR 0.02 0.02 N3 O2 C6 C7 C8 C5 SIMU 0.02 0.02 N3 O2 C6 C7 C8 C5 MN2 6 0.000000 0.000000 0.000000 10.02083 0.03464 0.03464 = 0.03464 0.00000 0.00000 0.00000 PART -1 O2 4 10.000000 0.110452 0.015813 10.12500 0.08387 0.03390 = 0.07935 -0.01376 0.00009 -0.00208 C8 1 0.026044 0.295241 0.002009 10.12500 0.10538 0.03266 = 0.08049 -0.00052 0.00372 -0.02232 AFIX 137 H8A 2 0.076088 0.294266 -0.000513 10.12500 -1.50000 H8B 2 0.011684 0.329267 0.035888 10.12500 -1.50000 H8C 2 0.007290 0.307389 -0.042852 10.12500 -1.50000 AFIX 0 C5 1 10.000000 0.169955 -0.017556 10.12500 0.08581 0.04392 = 0.08845 -0.00373 0.00042 -0.00359 C6 1 10.000000 0.178876 -0.097008 10.12500 0.14333 0.08237 = 0.12165 -0.01087 0.00015 -0.00145 AFIX 137 H6A 2 0.003340 0.133902 -0.118868 10.12500 -1.50000 H6B 2 0.039148 0.207034 -0.110657 10.12500 -1.50000 H6C 2 -0.042488 0.201284 -0.111302 10.12500 -1.50000 AFIX 0 C7 1 10.000000 0.223411 0.099741 10.12500 0.11971 0.08825 = 0.11119 0.00738 0.00067 -0.00477 AFIX 3 H7A 2 -0.027110 0.259959 0.120742 10.12500 -1.50000 H7B 2 0.047070 0.225611 0.116808 10.12500 -1.50000 H7C 2 -0.019961 0.178961 0.111465 10.12500 -1.50000 AFIX 0 N3 3 10.000000 0.225717 0.022779 10.12500 0.08796 0.03804 = 0.08439 0.00330 0.00122 -0.00873 PART 0 O1W 4 0.315737 0.315737 0.000000 10.25000 0.33661 0.33661 = 0.11192 0.00000 0.00000 -0.05248 PART 1 C2 1 21.000000 31.000000 21.000000 10.33333 0.03912 0.04775 = 0.03912 0.01733 0.01258 0.01733 N1 3 41.000000 51.000000 61.000000 10.66666 0.04675 0.04597 = 0.04661 0.01696 0.01230 0.01938 N2 3 71.000000 81.000000 91.000000 10.66666 0.05009 0.04483 = 0.04995 0.01913 0.01278 0.01779 PART -2 N1B 3 21.000000 31.000000 21.000000 10.16666 0.03912 0.04775 = 0.03912 0.01733 0.01258 0.01733 C1B 1 71.000000 81.000000 91.000000 10.16666 0.05009 0.04483 = 0.04995 0.01913 0.01278 0.01779 AFIX 43 H1B 2 0.211411 0.351446 0.065838 10.16666 -1.20000 AFIX 0 N2B 3 41.000000 51.000000 61.000000 10.16666 0.04675 0.04597 = 0.04661 0.01696 0.01230 0.01938 C3B 1 61.000000 51.000000 41.000000 10.16666 0.04675 0.04597 = 0.04661 0.01696 0.01230 0.01938 C4B 1 91.000000 81.000000 71.000000 10.16666 0.05009 0.04483 = 0.04995 0.01913 0.01278 0.01779 PART 0 HKLF 4 REM 1 in Pm-3m REM R1 = 0.0639 for 1410 Fo > 4sig(Fo) and 0.0790 for all 1825 data REM 103 parameters refined using 70 restraints END WGHT 0.1266 5.4985 REM Highest difference peak 0.799, deepest hole -0.689, 1-sigma level 0.081 Q1 1 0.3055 0.5000 0.0000 10.25000 0.05 0.57 Q2 1 0.2512 0.4791 0.0000 10.50000 0.05 0.57 Q3 1 0.2920 0.5000 0.0000 10.25000 0.05 0.54 Q4 1 0.2909 0.5000 0.0295 10.50000 0.05 0.50 Q5 1 0.2682 0.5000 -0.0239 10.50000 0.05 0.47 Q6 1 0.0000 0.4434 0.0000 10.12500 0.05 0.41 Q7 1 0.3975 0.3187 0.0000 10.50000 0.05 0.36 Q8 1 0.1095 0.3732 0.0577 11.00000 0.05 0.33 Q9 1 0.0681 0.3242 0.1489 11.00000 0.05 0.32 Q10 1 0.1286 0.3855 0.2083 11.00000 0.05 0.28 Q11 1 0.3253 0.3800 0.0320 11.00000 0.05 0.28 Q12 1 0.0000 0.1073 0.0000 10.12500 0.05 0.28 Q13 1 0.0000 0.3987 0.0000 10.12500 0.05 0.27 Q14 1 0.5000 0.5000 0.5000 10.02083 0.05 0.27 Q15 1 0.0000 0.3106 0.0000 10.12500 0.05 0.27 Q16 1 0.1646 0.4556 0.1121 11.00000 0.05 0.26 Q17 1 0.3825 0.3383 0.0000 10.50000 0.05 0.26 Q18 1 0.0000 0.3489 0.0000 10.12500 0.05 0.25 Q19 1 -0.0685 0.1770 -0.0817 11.00000 0.05 0.25 Q20 1 -0.0838 0.1831 -0.0838 10.50000 0.05 0.25 ; _shelx_res_checksum 15334 _shelx_fab_file ; 0 0 2 3.10 0.00 0 1 2 39.98 0.00 1 1 2 -19.48 0.00 0 2 2 -23.10 0.00 1 2 2 -41.08 0.00 2 2 2 74.59 0.00 0 0 3 16.28 0.00 0 1 3 -6.06 0.00 1 1 3 -26.36 0.00 0 2 3 23.66 0.00 1 2 3 15.69 0.00 2 2 3 -4.17 0.00 0 3 3 -14.06 0.00 1 3 3 13.08 0.00 2 3 3 -32.37 0.00 3 3 3 26.83 0.00 0 0 4 -0.15 0.00 0 1 4 -8.27 0.00 1 1 4 19.08 0.00 0 2 4 -12.90 0.00 1 2 4 6.29 0.00 2 2 4 -10.90 0.00 0 3 4 -21.08 0.00 1 3 4 -6.50 0.00 2 3 4 6.94 0.00 3 3 4 18.27 0.00 0 4 4 40.24 0.00 1 4 4 2.47 0.00 2 4 4 8.49 0.00 3 4 4 -30.39 0.00 4 4 4 9.63 0.00 0 0 5 -22.26 0.00 0 1 5 12.51 0.00 1 1 5 -1.73 0.00 0 2 5 3.31 0.00 1 2 5 -14.44 0.00 2 2 5 1.74 0.00 0 3 5 15.60 0.00 1 3 5 15.21 0.00 2 3 5 2.13 0.00 3 3 5 -14.93 0.00 0 4 5 -12.66 0.00 1 4 5 -17.78 0.00 2 4 5 -1.91 0.00 3 4 5 9.13 0.00 4 4 5 14.02 0.00 0 5 5 -2.67 0.00 1 5 5 12.81 0.00 2 5 5 4.07 0.00 3 5 5 -2.40 0.00 4 5 5 -15.38 0.00 5 5 5 5.09 0.00 0 0 6 0.85 0.00 0 1 6 6.94 0.00 1 1 6 -16.02 0.00 0 2 6 2.32 0.00 1 2 6 7.43 0.00 2 2 6 14.48 0.00 0 3 6 -14.68 0.00 1 3 6 -7.32 0.00 2 3 6 -7.04 0.00 3 3 6 0.24 0.00 0 4 6 6.98 0.00 1 4 6 8.25 0.00 2 4 6 1.72 0.00 3 4 6 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0.00 0 4 8 6.41 0.00 1 4 8 -4.71 0.00 2 4 8 2.14 0.00 3 4 8 0.09 0.00 4 4 8 5.50 0.00 0 5 8 1.95 0.00 1 5 8 -0.63 0.00 2 5 8 3.29 0.00 3 5 8 -3.05 0.00 4 5 8 -1.15 0.00 5 5 8 -2.20 0.00 0 6 8 4.55 0.00 1 6 8 -4.67 0.00 2 6 8 -1.46 0.00 3 6 8 0.50 0.00 4 6 8 2.54 0.00 5 6 8 1.07 0.00 6 6 8 1.03 0.00 0 7 8 -1.02 0.00 1 7 8 -0.93 0.00 2 7 8 2.80 0.00 3 7 8 1.16 0.00 4 7 8 -1.87 0.00 5 7 8 -0.57 0.00 6 7 8 -3.63 0.00 7 7 8 4.80 0.00 0 8 8 4.80 0.00 1 8 8 0.98 0.00 2 8 8 -1.65 0.00 3 8 8 1.75 0.00 4 8 8 -3.54 0.00 5 8 8 1.38 0.00 6 8 8 1.39 0.00 7 8 8 2.22 0.00 8 8 8 -6.46 0.00 0 0 9 0.70 0.00 0 1 9 0.98 0.00 1 1 9 -6.48 0.00 0 2 9 7.77 0.00 1 2 9 0.71 0.00 2 2 9 1.41 0.00 0 3 9 -3.17 0.00 1 3 9 -1.16 0.00 2 3 9 -1.48 0.00 3 3 9 0.61 0.00 0 4 9 1.50 0.00 1 4 9 -0.59 0.00 2 4 9 -0.96 0.00 3 4 9 2.82 0.00 4 4 9 -1.72 0.00 0 5 9 -1.14 0.00 1 5 9 3.43 0.00 2 5 9 -0.10 0.00 3 5 9 -0.50 0.00 4 5 9 -1.78 0.00 5 5 9 2.89 0.00 0 6 9 -4.63 0.00 1 6 9 0.09 0.00 2 6 9 -3.67 0.00 3 6 9 2.67 0.00 4 6 9 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6 24 0.39 0.00 1 6 24 0.73 0.00 2 6 24 0.85 0.00 3 6 24 -0.29 0.00 4 6 24 -0.43 0.00 5 6 24 2.51 0.00 6 6 24 -1.02 0.00 0 7 24 -0.56 0.00 1 7 24 -0.11 0.00 2 7 24 0.17 0.00 3 7 24 -1.16 0.00 4 7 24 0.55 0.00 5 7 24 -3.72 0.00 6 7 24 2.01 0.00 7 7 24 -2.80 0.00 0 8 24 -1.25 0.00 1 8 24 0.48 0.00 2 8 24 -0.37 0.00 3 8 24 1.08 0.00 4 8 24 -0.84 0.00 5 8 24 4.18 0.00 6 8 24 -0.53 0.00 7 8 24 0.75 0.00 0 9 24 -1.14 0.00 1 9 24 0.06 0.00 2 9 24 0.70 0.00 3 9 24 -0.07 0.00 4 9 24 -1.17 0.00 5 9 24 -0.23 0.00 6 9 24 -2.05 0.00 0 10 24 1.54 0.00 1 10 24 0.80 0.00 2 10 24 -0.19 0.00 3 10 24 -0.32 0.00 4 10 24 0.56 0.00 0 11 24 -0.56 0.00 1 11 24 -1.40 0.00 2 11 24 -0.75 0.00 0 0 25 -6.65 0.00 0 1 25 2.75 0.00 1 1 25 -0.46 0.00 0 2 25 -2.75 0.00 1 2 25 1.90 0.00 2 2 25 -1.54 0.00 0 3 25 -0.66 0.00 1 3 25 -0.55 0.00 2 3 25 0.98 0.00 3 3 25 -2.73 0.00 0 4 25 0.77 0.00 1 4 25 1.12 0.00 2 4 25 -2.42 0.00 3 4 25 3.59 0.00 4 4 25 -3.04 0.00 0 5 25 -1.46 0.00 1 5 25 -0.30 0.00 2 5 25 3.07 0.00 3 5 25 -1.91 0.00 4 5 25 0.32 0.00 0 6 25 1.09 0.00 1 6 25 -0.16 0.00 2 6 25 -2.84 0.00 3 6 25 1.10 0.00 0 7 25 -1.66 0.00 1 7 25 0.73 0.00 2 7 25 1.05 0.00 3 7 25 0.80 0.00 0 8 25 1.90 0.00 1 8 25 -0.37 0.00 2 8 25 -0.96 0.00 1 9 25 -0.41 0.00 0 0 26 0.94 0.00 0 1 26 0.74 0.00 1 1 26 -1.44 0.00 0 2 26 0.60 0.00 1 2 26 -0.65 0.00 2 2 26 0.90 0.00 0 3 26 2.25 0.00 1 3 26 -0.70 0.00 2 3 26 0.12 0.00 0 4 26 -3.01 0.00 1 4 26 1.29 0.00 2 4 26 -0.34 0.00 0 5 26 1.83 0.00 2 5 26 -0.85 0.00 0 0 1 -203.62 0.00 0 1 1 -3.39 0.00 1 1 1 91.59 0.00 14 14 15 -1.74 0.00 13 15 15 -1.76 0.00 13 14 16 1.23 0.00 12 15 16 1.65 0.00 9 16 16 -2.23 0.00 10 16 16 1.45 0.00 7 16 17 0.34 0.00 8 16 17 -0.42 0.00 3 17 17 1.00 0.00 4 17 17 -5.40 0.00 5 17 17 2.90 0.00 6 17 17 -1.48 0.00 4 16 18 2.90 0.00 5 16 18 -4.41 0.00 6 16 18 1.01 0.00 0 17 18 -1.03 0.00 1 17 18 0.20 0.00 2 17 18 -2.25 0.00 3 17 18 1.91 0.00 0 16 19 1.88 0.00 1 16 19 -0.93 0.00 2 16 19 -0.48 0.00 0 15 20 2.05 0.00 1 15 20 -1.95 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 110220) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.027 0.483 0.490 3269 523 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 0 1 1.063 0 1 1 1.503 1 1 1 1.841 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1 in Pm-3m CELL 19.1551 19.1551 19.1551 90.00 90.00 90.00 SPGR Pm-3m # Solvent Accessible Volume = 3268 # Electrons Found in S.A.V. = 512 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.500 0.499 0.016 ! 1.21 eA-3 Q102 1.000 0.307 0.307 ! 1.05 eA-3 Q103 0.612 0.613 0.096 ! 0.93 eA-3 C104 0.248 0.501 0.219 ! 0.92 eA-3 C105 0.500 0.495 0.063 ! 0.90 eA-3 Q106 0.421 0.342 0.074 ! 0.86 eA-3 Q107 0.500 0.121 0.314 ! 0.83 eA-3 Q108 0.442 1.000 0.000 ! 0.77 eA-3 Q109 0.473 0.250-0.003 ! 0.75 eA-3 C110 0.500 0.500 0.500 ! 0.73 eA-3 Q111 1.000 0.494 0.328 ! 0.68 eA-3 C112 0.811 0.372 0.372 ! 0.65 eA-3 C113 0.737 0.731 0.533 ! 0.63 eA-3 C114 0.777 0.479 0.521 ! 0.61 eA-3 C115 0.284 0.201 0.536 ! 0.60 eA-3 C116 0.275 0.560 0.247 ! 0.58 eA-3 Q117 0.987 0.013 0.513 ! 0.58 eA-3 C118 0.409 0.719 0.719 ! 0.58 eA-3 C119 0.173 0.409 0.346 ! 0.55 eA-3 C120 0.619 0.706 0.706 ! 0.53 eA-3 C121 0.500 0.266 0.490 ! 0.53 eA-3 C122 0.329 0.688 0.312 ! 0.52 eA-3 Q123 0.313 1.000 0.000 ! 0.52 eA-3 C124 0.059 0.502 0.453 ! 0.52 eA-3 Q125 0.321 0.888 0.545 ! 0.52 eA-3 Q126 0.014 0.014 0.014 ! 0.51 eA-3 C127 0.500 0.333 0.807 ! 0.51 eA-3 Q128 0.388 0.204 0.126 ! 0.51 eA-3 ) ; _shelx_fab_checksum 49061 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, -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' 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 Mn1 Mn 0.14146(5) 0.500000 0.000000 0.0224(3) Uani 0.75 4 d S T P . . Cl1 Cl 0.000000 0.500000 0.000000 0.0262(5) Uani 1 16 d S T P . . C4 C 0.23888(15) 0.23888(15) 0.14969(18) 0.0381(9) Uani 1 2 d S T P B . H4 H 0.258689 0.258687 0.110030 0.046 Uiso 1 2 calc R U P . . C3 C 0.17955(14) 0.2684(2) 0.17955(14) 0.0375(8) Uani 1 2 d S T P . . O1 O 0.2577(3) 0.500000 0.000000 0.0529(14) Uani 0.75 4 d S T P . . Mn2 Mn 0.000000 0.000000 0.000000 0.0346(6) Uani 1 48 d S T P . . O2 O 0.000000 0.1105(5) 0.0158(16) 0.066(8) Uani 0.125 1 d S U P A -1 C8 C 0.0260(11) 0.2952(7) 0.002(5) 0.073(8) Uani 0.125 1 d D U P A -1 H8A H 0.076088 0.294266 -0.000513 0.109 Uiso 0.125 1 calc R U P A -1 H8B H 0.011684 0.329267 0.035888 0.109 Uiso 0.125 1 calc R U P A -1 H8C H 0.007290 0.307389 -0.042852 0.109 Uiso 0.125 1 calc R U P A -1 C5 C 0.000000 0.1700(8) -0.0176(11) 0.073(6) Uani 0.125 1 d DS U P A -1 C6 C 0.000000 0.1789(16) -0.0970(11) 0.116(8) Uani 0.125 1 d DS U P A -1 H6A H 0.003340 0.133902 -0.118868 0.174 Uiso 0.125 1 calc R U P A -1 H6B H 0.039148 0.207034 -0.110657 0.174 Uiso 0.125 1 calc R U P A -1 H6C H -0.042488 0.201284 -0.111302 0.174 Uiso 0.125 1 calc R U P A -1 C7 C 0.000000 0.2234(18) 0.0997(12) 0.106(8) Uani 0.125 1 d DS U P A -1 H7A H -0.027110 0.259959 0.120742 0.160 Uiso 0.125 1 d R U P A -1 H7B H 0.047070 0.225611 0.116808 0.160 Uiso 0.125 1 d R U P A -1 H7C H -0.019961 0.178961 0.111465 0.160 Uiso 0.125 1 d R U P A -1 N3 N 0.000000 0.2257(6) 0.0228(8) 0.070(5) Uani 0.125 1 d DS U P A -1 O1W O 0.3157(6) 0.3157(6) 0.000000 0.262(8) Uani 1 4 d S T P . . C2 C 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.6667 2 d S T P B 1 N1 N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.6667 1 d . . P B 1 N2 N 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.6667 1 d . . P B 1 N1B N 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.1667 1 d S . P B -2 C1B C 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.1667 1 d . . P B -2 H1B H 0.211411 0.351446 0.065838 0.058 Uiso 0.1667 1 calc R U P B -2 N2B N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.1667 1 d . . P B -2 C3B C 0.08309(13) 0.41891(13) 0.13177(13) 0.0464(7) Uani 0.1667 1 d . . P B -2 C4B C 0.09305(14) 0.36423(14) 0.17329(14) 0.0483(7) Uani 0.1667 1 d . . P B -2 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 Mn1 0.0303(5) 0.0167(4) 0.0203(4) 0.000 0.000 0.000 Cl1 0.0299(7) 0.0186(9) 0.0299(7) 0.000 0.000 0.000 C4 0.0391(12) 0.0391(12) 0.0361(18) 0.0147(12) 0.0147(12) 0.0129(16) C3 0.0357(11) 0.0409(19) 0.0357(11) 0.0114(11) 0.0075(15) 0.0114(11) O1 0.055(3) 0.058(3) 0.046(3) 0.000 0.000 0.000 Mn2 0.0346(6) 0.0346(6) 0.0346(6) 0.000 0.000 0.000 O2 0.084(14) 0.034(3) 0.079(13) -0.014(6) 0.000(16) -0.002(16) C8 0.105(14) 0.033(5) 0.080(14) -0.001(15) 0.004(16) -0.022(7) C5 0.086(10) 0.044(5) 0.088(11) -0.004(7) 0.000(13) -0.004(12) C6 0.143(15) 0.082(12) 0.122(14) -0.011(12) 0.000(16) -0.001(16) C7 0.120(14) 0.088(12) 0.111(13) 0.007(12) 0.001(16) -0.005(16) N3 0.088(10) 0.038(5) 0.084(10) 0.003(6) 0.001(13) -0.009(12) O1W 0.337(12) 0.337(12) 0.112(8) 0.000 0.000 -0.052(18) C2 0.0391(12) 0.048(2) 0.0391(12) 0.0173(12) 0.0126(16) 0.0173(12) N1 0.0467(17) 0.0460(13) 0.0466(17) 0.0170(14) 0.0123(11) 0.0194(13) N2 0.0501(18) 0.0448(14) 0.0499(18) 0.0191(14) 0.0128(12) 0.0178(14) N1B 0.0391(12) 0.048(2) 0.0391(12) 0.0173(12) 0.0126(16) 0.0173(12) C1B 0.0501(18) 0.0448(14) 0.0499(18) 0.0191(14) 0.0128(12) 0.0178(14) N2B 0.0467(17) 0.0460(13) 0.0466(17) 0.0170(14) 0.0123(11) 0.0194(13) C3B 0.0467(17) 0.0460(13) 0.0466(17) 0.0170(14) 0.0123(11) 0.0194(13) C4B 0.0501(18) 0.0448(14) 0.0499(18) 0.0191(14) 0.0128(12) 0.0178(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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 Mn1 N1 90.99(14) . 26 ? N1 Mn1 N1 88.22(13) . 27_565 ? N1 Mn1 N1 170.46(14) 26 27_565 ? N1 Mn1 N1 170.46(14) . 4_565 ? N1 Mn1 N1 88.22(13) 26 4_565 ? N1 Mn1 N1 90.99(14) 27_565 4_565 ? N2B Mn1 O1 94.77(7) . . ? N1 Mn1 O1 94.77(7) . . ? N1 Mn1 O1 94.77(7) 26 . ? N1 Mn1 O1 94.77(7) 27_565 . ? N1 Mn1 O1 94.77(7) 4_565 . ? N2B Mn1 Cl1 85.23(7) . . ? N1 Mn1 Cl1 85.23(7) . . ? N1 Mn1 Cl1 85.23(7) 26 . ? N1 Mn1 Cl1 85.23(7) 27_565 . ? N1 Mn1 Cl1 85.23(7) 4_565 . ? O1 Mn1 Cl1 180.0 . . ? Mn1 Cl1 Mn1 90.0 . 45_565 ? Mn1 Cl1 Mn1 180.0 . 25_565 ? Mn1 Cl1 Mn1 90.0 45_565 25_565 ? Mn1 Cl1 Mn1 90.0 . 21 ? Mn1 Cl1 Mn1 180.0 45_565 21 ? Mn1 Cl1 Mn1 90.0 25_565 21 ? C3 C4 C3 119.6(3) 9 . ? C4 C3 C4 120.4(3) . 5 ? C4 C3 C2 119.80(17) . . ? C4 C3 C2 119.80(17) 5 . ? C4 C3 N1B 119.80(17) . . ? C4 C3 N1B 119.80(17) 5 . ? C5 O2 Mn2 143(2) . . ? N3 C5 O2 115(2) . . ? N3 C5 C6 119.5(15) . . ? O2 C5 C6 126(2) . . ? C5 N3 C7 124.2(19) . . ? C5 N3 C8 125(3) . . ? C7 N3 C8 107(4) . . ? N2 C2 N2 109.1(3) 48 . ? N2 C2 C3 125.45(16) 48 . ? N2 C2 C3 125.45(16) . . ? N1 N1 N2 108.76(15) 48 . ? N1 N1 Mn1 124.27(6) 48 . ? N2 N1 Mn1 126.96(18) . . ? N1 N2 C2 106.7(2) . . ? C1B N1B C4B 109.1(3) . . ? C1B N1B C3 125.45(16) . . ? C4B N1B C3 125.45(16) . . ? N2B C1B N1B 106.7(2) . . ? C3B N2B C1B 108.76(15) . . ? C3B N2B Mn1 124.27(6) . . ? C1B N2B Mn1 126.96(18) . . ? N2B C3B C4B 108.76(15) . . ? C3B C4B N1B 106.7(2) . . ? 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 Mn1 N2B 2.232(2) . ? Mn1 N1 2.232(2) . ? Mn1 N1 2.232(2) 26 ? Mn1 N1 2.232(2) 27_565 ? Mn1 N1 2.232(2) 4_565 ? Mn1 O1 2.227(6) . ? Mn1 Cl1 2.7097(9) . ? C4 C3 1.392(2) 9 ? C4 C3 1.392(2) . ? C3 C2 1.450(5) . ? C3 N1B 1.450(5) . ? Mn2 O2 2.137(10) . ? O2 C5 1.31(2) . ? C8 N3 1.48(3) . ? C5 N3 1.32(2) . ? C5 C6 1.531(18) . ? C7 N3 1.47(2) . ? C2 N2 1.334(3) 48 ? C2 N2 1.334(3) . ? N1 N1 1.319(5) 48 ? N1 N2 1.329(3) . ? N1B C1B 1.334(3) . ? N1B C4B 1.334(3) . ? C1B N2B 1.329(3) . ? N2B C3B 1.319(5) . ? C3B C4B 1.329(3) . ?