#------------------------------------------------------------------------------ #$Date: 2021-12-07 06:03:46 +0200 (Tue, 07 Dec 2021) $ #$Revision: 271237 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564914.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_1564914 loop_ _publ_author_name 'Bara, Dominic' 'Meekel, Emily G.' 'Pakamor\.e, Ignas' 'Wilson, Claire' 'Ling, Sanliang' 'Forgan, Ross S.' _publ_section_title ; Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation. ; _journal_issue 12 _journal_name_full 'Materials horizons' _journal_page_first 3377 _journal_page_last 3386 _journal_paper_doi 10.1039/d1mh01663f _journal_volume 8 _journal_year 2021 _chemical_formula_moiety '[Fe3O(C8H4O4)3(H2O)2(OH)]' _chemical_formula_sum 'C24 H17 Fe3 O16' _chemical_formula_weight 728.92 _space_group_crystal_system hexagonal _space_group_IT_number 194 _space_group_name_Hall '-P 6c 2c' _space_group_name_H-M_alt 'P 63/m m c' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc28393t _audit_creation_date 2021-06-08 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2021-06-09 deposited with the CCDC. 2021-10-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 13.9105(12) _cell_length_b 13.9105(12) _cell_length_c 17.6608(13) _cell_measurement_reflns_used 9971 _cell_measurement_temperature 150 _cell_measurement_theta_max 26.337 _cell_measurement_theta_min 2.860 _cell_volume 2959.6(4) _computing_cell_refinement 'SAINT V8.37A (Bruker-AXS, 2016)' _computing_data_collection 'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)' _computing_data_reduction 'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2015b)' _computing_structure_solution 'XT (Sheldrick, 2015a)' _diffrn_ambient_temperature 150 _diffrn_detector 'charge integrating pixel array detector' _diffrn_detector_area_resol_mean 7.4074 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_monochromator 'multilayer mirror optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0553 _diffrn_reflns_av_unetI/netI 0.0166 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 32529 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.379 _diffrn_reflns_theta_min 2.306 _diffrn_source 'microfocus sealed tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'INCOATEC I\ms 3.0' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.762 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6673 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1067 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8952. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 0.818 _exptl_crystal_description rod _exptl_crystal_F_000 734 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.846 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 1175 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.115 _refine_ls_R_factor_all 0.0437 _refine_ls_R_factor_gt 0.0391 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+1.1060P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1176 _refine_ls_wR_factor_ref 0.1239 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1056 _reflns_number_total 1175 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1mh01663f2.cif _cod_data_source_block MIL888Fe _cod_depositor_comments 'Adding full bibliography for 1564910--1564914.cif.' _cod_original_cell_volume 2959.6(6) _cod_database_code 1564914 _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. ; _shelx_estimated_absorpt_t_max 0.977 _shelx_estimated_absorpt_t_min 0.907 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C6(H6) ; _shelx_res_file ; TITL mo_DJB_06_62d_150K_0m in P63/mmc #194 mo_djb_06_62d_150k_0m_sq.res created by SHELXL-2018/3 at 15:08:27 on 08-Jun-2021 REM reset to P63/mmc #194 CELL 0.71073 13.9105 13.9105 17.6608 90 90 120 ZERR 2 0.0012 0.0012 0.0013 0 0 0 LATT 1 SYMM -Y+X,+X,0.5+Z SYMM -Y,+X-Y,+Z SYMM -X,-Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y+X,-Y,-Z SYMM -X,-X+Y,-Z SYMM +Y,+X,-Z SYMM -Y,-X,0.5-Z SYMM +Y-X,+Y,0.5-Z SYMM +X,+X-Y,0.5-Z SFAC C H Fe O UNIT 48 34 6 32 L.S. 10 0 11 PLAN 10 SIZE 0.03 0.03 0.13 TEMP 0 CONF BOND ABIN MORE -1 BOND $H fmap 2 53 acta OMIT 0 2 3 OMIT -1 2 0 OMIT 0 3 1 OMIT -1 4 0 OMIT 0 2 1 OMIT -1 2 4 OMIT 0 2 0 OMIT -2 4 4 REM REM REM WGHT 0.083000 1.106000 FVAR 0.44375 FE1 3 0.746390 0.492779 0.250000 10.25000 0.02332 0.02441 = 0.01017 0.00000 0.00000 0.01220 O1 4 0.653678 0.506265 0.332400 11.00000 0.04340 0.03452 = 0.02859 -0.00520 0.01369 0.01695 O2 4 0.666667 0.333333 0.250000 10.08333 0.02141 0.02141 = 0.01252 0.00000 0.00000 0.01070 O3 4 0.831285 0.662570 0.250000 10.25000 0.04237 0.02699 = 0.03445 0.00000 0.00000 0.01350 C4 1 0.561283 0.438717 0.359718 10.50000 0.03535 0.03535 = 0.01938 -0.00353 0.00353 0.02185 C5 1 0.529051 0.470949 0.431972 10.50000 0.03721 0.03721 = 0.02319 -0.00668 0.00668 0.01623 C6 1 0.428210 0.399674 0.465954 11.00000 0.04146 0.04392 = 0.04210 -0.02051 0.01446 0.00448 AFIX 43 H6 2 0.379513 0.332442 0.442962 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_DJB_06_62d_150K_0m in P63/mmc #194 REM wR2 = 0.1239, GooF = S = 1.115, Restrained GooF = 1.115 for all data REM R1 = 0.0391 for 1056 Fo > 4sig(Fo) and 0.0437 for all 1175 data REM 41 parameters refined using 0 restraints END WGHT 0.0751 1.1335 REM Highest difference peak 0.846, deepest hole -0.339, 1-sigma level 0.092 Q1 1 0.8619 0.7238 0.2974 10.50000 0.05 0.85 Q2 1 0.7923 0.5846 0.2500 10.25000 0.05 0.47 Q3 1 0.7955 0.6950 0.2500 10.50000 0.05 0.40 Q4 1 0.7065 0.5131 0.2252 11.00000 0.05 0.29 Q5 1 0.6468 0.4943 0.3059 11.00000 0.05 0.28 Q6 1 0.5556 0.5175 0.4432 11.00000 0.05 0.25 Q7 1 0.7026 0.4053 0.2500 10.25000 0.05 0.23 Q8 1 0.5407 0.4592 0.3944 10.50000 0.05 0.23 Q9 1 0.1880 0.3759 0.2736 10.50000 0.05 0.22 Q10 1 0.9397 0.8795 0.2840 10.50000 0.05 0.22 ; _shelx_res_checksum 85159 _shelx_fab_file ; -1 2 0 -20.93 0.00 0 2 0 -63.38 0.00 -1 3 0 -22.11 0.00 0 3 0 -17.31 0.00 -1 4 0 -7.93 0.00 -2 4 0 29.94 0.00 0 4 0 -32.60 0.00 -1 5 0 3.42 0.00 -2 5 0 3.52 0.00 0 5 0 -14.04 0.00 -1 6 0 4.86 0.00 -2 6 0 5.80 0.00 -3 6 0 25.37 0.00 0 6 0 6.16 0.00 -1 7 0 -0.80 0.00 -2 7 0 9.34 0.00 -3 7 0 3.59 0.00 0 7 0 2.45 0.00 -1 8 0 6.00 0.00 -2 8 0 -5.70 0.00 -3 8 0 -5.48 0.00 -4 8 0 12.45 0.00 0 8 0 2.10 0.00 -1 9 0 -0.93 0.00 -2 9 0 -2.22 0.00 -3 9 0 -1.99 0.00 -4 9 0 -0.42 0.00 0 9 0 1.70 0.00 -1 10 0 -2.99 0.00 -2 10 0 -0.11 0.00 -3 10 0 -4.91 0.00 -4 10 0 -5.11 0.00 -5 10 0 8.27 0.00 0 10 0 -0.65 0.00 -1 11 0 1.07 0.00 -2 11 0 -2.05 0.00 -3 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-0.53 0.00 0 3 17 0.17 0.00 -3 7 17 0.17 0.00 -2 6 17 -0.42 0.00 -1 5 17 0.06 0.00 0 4 17 -0.55 0.00 -4 9 17 0.12 0.00 -3 8 17 -0.05 0.00 -2 7 17 -0.72 0.00 -1 6 17 0.26 0.00 0 5 17 -0.52 0.00 -5 11 17 1.05 0.00 -4 10 17 -0.03 0.00 -3 9 17 0.81 0.00 -2 8 17 1.05 0.00 -1 7 17 0.20 0.00 0 6 17 -0.11 0.00 -3 10 17 -1.54 0.00 -2 9 17 0.56 0.00 -1 8 17 0.21 0.00 0 7 17 -0.07 0.00 -2 10 17 -2.31 0.00 -1 9 17 0.53 0.00 0 8 17 -0.37 0.00 -1 10 17 0.67 0.00 0 9 17 1.14 0.00 0 0 18 0.91 0.00 0 1 18 0.00 0.00 -1 2 18 0.29 0.00 -1 3 18 -1.04 0.00 0 2 18 -0.61 0.00 -2 4 18 1.12 0.00 -2 5 18 0.79 0.00 -1 4 18 -0.25 0.00 0 3 18 -0.28 0.00 -3 6 18 1.11 0.00 -3 7 18 0.16 0.00 -2 6 18 0.04 0.00 -1 5 18 0.44 0.00 0 4 18 0.75 0.00 -4 8 18 0.35 0.00 -4 9 18 0.34 0.00 -3 8 18 -0.05 0.00 -2 7 18 -1.13 0.00 -1 6 18 -0.40 0.00 0 5 18 0.10 0.00 -5 10 18 -0.43 0.00 -4 10 18 -2.08 0.00 -3 9 18 0.17 0.00 -2 8 18 -0.68 0.00 -1 7 18 -0.04 0.00 0 6 18 0.27 0.00 -2 9 18 0.42 0.00 -1 8 18 0.52 0.00 0 7 18 0.91 0.00 -1 9 18 -0.22 0.00 0 8 18 -0.48 0.00 0 1 19 -0.25 0.00 -1 3 19 -0.01 0.00 0 2 19 -0.82 0.00 -2 5 19 1.51 0.00 -1 4 19 0.43 0.00 0 3 19 -0.25 0.00 -3 7 19 -0.71 0.00 -2 6 19 0.61 0.00 -1 5 19 0.49 0.00 0 4 19 -0.40 0.00 -3 8 19 0.47 0.00 -2 7 19 -0.02 0.00 -1 6 19 -0.46 0.00 0 5 19 0.34 0.00 -2 8 19 -0.21 0.00 -1 7 19 -0.32 0.00 0 6 19 -0.80 0.00 -1 8 19 0.05 0.00 0 7 19 0.42 0.00 0 0 20 -0.65 0.00 0 1 20 -0.10 0.00 -1 2 20 0.10 0.00 -1 3 20 0.30 0.00 0 2 20 0.15 0.00 -2 4 20 -1.22 0.00 -2 5 20 0.58 0.00 -1 4 20 -0.17 0.00 0 3 20 0.26 0.00 -3 6 20 -0.40 0.00 -3 7 20 -0.45 0.00 -2 6 20 0.13 0.00 -1 5 20 0.22 0.00 0 4 20 -0.45 0.00 -2 7 20 0.85 0.00 -1 6 20 -0.10 0.00 0 5 20 -0.81 0.00 0 6 20 -0.15 0.00 0 1 21 0.07 0.00 -1 3 21 0.05 0.00 0 2 21 1.11 0.00 -2 5 21 -1.48 0.00 -1 4 21 0.38 0.00 0 3 21 0.41 0.00 -1 5 21 -0.88 0.00 0 4 21 0.78 0.00 0 0 22 0.54 0.00 0 1 22 -0.16 0.00 0 1 0 55.18 0.00 -2 16 0 2.13 0.00 -1 16 0 1.47 0.00 -5 17 0 -0.38 0.00 -4 17 0 -0.41 0.00 -3 17 0 -2.32 0.00 0 1 1 49.38 0.00 -2 16 1 -0.29 0.00 -1 16 1 -0.40 0.00 -5 17 1 0.23 0.00 -4 17 1 0.54 0.00 -3 17 1 -0.16 0.00 -2 16 2 -0.17 0.00 -1 16 2 0.79 0.00 -5 17 2 0.67 0.00 -4 17 2 0.81 0.00 0 15 3 -0.16 0.00 -2 16 3 0.53 0.00 -1 16 3 -0.01 0.00 -6 17 3 -0.47 0.00 -5 17 3 1.43 0.00 -4 17 3 -0.05 0.00 0 15 4 0.19 0.00 -2 16 4 1.03 0.00 -6 17 4 2.30 0.00 -5 17 4 0.66 0.00 -4 17 4 -0.91 0.00 0 15 5 -0.34 0.00 -3 16 5 1.24 0.00 -2 16 5 -0.76 0.00 -8 17 5 -0.32 0.00 -7 17 5 1.24 0.00 -6 17 5 0.42 0.00 -5 17 5 -0.07 0.00 -1 15 6 -0.23 0.00 0 15 6 0.35 0.00 -3 16 6 1.64 0.00 -2 16 6 -1.22 0.00 -8 17 6 -0.69 0.00 -7 17 6 -0.92 0.00 -6 17 6 -0.65 0.00 -5 17 6 -0.18 0.00 -1 15 7 -0.31 0.00 0 15 7 -1.20 0.00 -4 16 7 -0.35 0.00 -3 16 7 -0.88 0.00 -8 17 7 2.04 0.00 -7 17 7 0.60 0.00 -6 17 7 -0.28 0.00 -2 15 8 -0.28 0.00 -1 15 8 -0.32 0.00 -5 16 8 1.14 0.00 -4 16 8 0.25 0.00 -3 16 8 -0.84 0.00 -8 17 8 1.22 0.00 0 14 9 0.05 0.00 -2 15 9 -0.79 0.00 -7 16 9 -0.13 0.00 -6 16 9 0.64 0.00 -5 16 9 -0.53 0.00 -4 16 9 0.90 0.00 -1 14 10 -0.49 0.00 0 14 10 0.51 0.00 -4 15 10 1.01 0.00 -3 15 10 1.30 0.00 -2 15 10 -1.24 0.00 -8 16 10 0.65 0.00 -7 16 10 0.71 0.00 -6 16 10 -0.31 0.00 -5 16 10 -1.12 0.00 -2 14 11 0.40 0.00 -1 14 11 0.40 0.00 -6 15 11 1.00 0.00 -5 15 11 0.79 0.00 -4 15 11 -0.96 0.00 -3 15 11 0.24 0.00 0 13 12 1.08 0.00 -3 14 12 -0.57 0.00 -2 14 12 -0.25 0.00 -7 15 12 0.48 0.00 -6 15 12 0.14 0.00 -5 15 12 -1.31 0.00 -1 13 13 1.95 0.00 0 13 13 0.46 0.00 -5 14 13 0.40 0.00 -4 14 13 -1.00 0.00 -3 14 13 -1.39 0.00 -7 15 13 -0.17 0.00 0 12 14 0.09 0.00 -3 13 14 -0.01 0.00 -2 13 14 0.64 0.00 -7 14 14 0.88 0.00 -6 14 14 -0.09 0.00 -5 14 14 -0.72 0.00 -4 14 14 0.44 0.00 -2 12 15 -0.34 0.00 -1 12 15 0.12 0.00 -6 13 15 0.40 0.00 -5 13 15 0.30 0.00 -4 13 15 -0.05 0.00 -3 13 15 1.56 0.00 -1 11 16 -0.84 0.00 0 11 16 -0.15 0.00 -6 12 16 0.43 0.00 -5 12 16 -1.13 0.00 -4 12 16 -0.82 0.00 -3 12 16 1.00 0.00 -2 12 16 1.03 0.00 -6 13 16 0.12 0.00 0 10 17 1.20 0.00 -4 11 17 1.14 0.00 -3 11 17 -1.41 0.00 -2 11 17 -1.02 0.00 -1 11 17 0.32 0.00 -5 12 17 0.38 0.00 -4 12 17 1.26 0.00 0 9 18 -1.63 0.00 -3 10 18 0.22 0.00 -2 10 18 1.40 0.00 -1 10 18 0.03 0.00 -5 11 18 0.17 0.00 -4 11 18 -0.77 0.00 -3 11 18 -0.28 0.00 0 8 19 0.48 0.00 -4 9 19 0.72 0.00 -3 9 19 -0.05 0.00 -2 9 19 -0.51 0.00 -1 9 19 -0.22 0.00 -4 10 19 1.03 0.00 -3 10 19 1.37 0.00 -1 7 20 0.12 0.00 0 7 20 -0.28 0.00 -4 8 20 1.06 0.00 -3 8 20 -0.03 0.00 -2 8 20 0.54 0.00 -1 8 20 -0.49 0.00 -4 9 20 -0.38 0.00 0 5 21 -0.84 0.00 -2 6 21 -0.26 0.00 -1 6 21 -0.68 0.00 0 6 21 -0.33 0.00 -3 7 21 0.69 0.00 -2 7 21 -0.07 0.00 -1 2 22 -0.30 0.00 0 2 22 -0.29 0.00 -1 3 22 -0.34 0.00 0 3 22 0.02 0.00 -2 4 22 0.86 0.00 -1 4 22 0.46 0.00 0 4 22 0.30 0.00 -2 5 22 -0.14 0.00 -1 5 22 0.01 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 260217) # 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 -0.019 -0.013 -0.002 1905 242 ' ' # 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 1 0 1.690 0 1 1 2.046 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_DJB_06_62d_150K_0m in P63/mmc #194 CELL 13.9105 13.9105 17.6608 90.00 90.00 120.00 SPGR P63/mmc # Solvent Accessible Volume = 1902 # Electrons Found in S.A.V. = 238 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.667 0.331 0.005 ! 2.31 eA-3 C102 0.178 0.828 0.244 ! 1.88 eA-3 C103 0.337 0.668 0.078 ! 1.69 eA-3 C104 0.279 0.375 0.252 ! 1.68 eA-3 Q105 0.120 0.235 0.613 ! 1.26 eA-3 C106 0.148 0.305 0.379 ! 1.05 eA-3 Q107 0.867 0.140 0.299 ! 1.03 eA-3 C108 0.199 0.093 0.989 ! 0.86 eA-3 Q109 0.163 0.828 0.746 ! 0.76 eA-3 C110 0.157 0.014 0.513 ! 0.75 eA-3 Q111 0.803 0.203 0.243 ! 0.74 eA-3 Q112 0.280 0.062 0.251 ! 0.70 eA-3 Q113 0.282 0.237 0.781 ! 0.70 eA-3 C114 0.116 0.297 0.320 ! 0.69 eA-3 Q115 0.076 0.156 0.751 ! 0.60 eA-3 Q116 0.164 0.083 0.206 ! 0.58 eA-3 Q117 0.519 0.768 0.718 ! 0.55 eA-3 C118 0.765 0.537 0.891 ! 0.55 eA-3 ) ; _shelx_fab_checksum 64361 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-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 Fe1 Fe 0.74639(2) 0.49278(4) 0.250000 0.0192(2) Uani 1 4 d S T P . . O1 O 0.65368(13) 0.50626(11) 0.33240(8) 0.0366(4) Uani 1 1 d . . . . . O2 O 0.666667 0.333333 0.250000 0.0184(8) Uani 1 12 d S T P . . O3 O 0.83128(12) 0.6626(2) 0.250000 0.0363(6) Uani 1 4 d S T P . . C4 C 0.56128(11) 0.43872(11) 0.35972(14) 0.0282(6) Uani 1 2 d S T P . . C5 C 0.52905(14) 0.47095(14) 0.43197(15) 0.0336(7) Uani 1 2 d S T P . . C6 C 0.4282(2) 0.3997(2) 0.46595(13) 0.0500(7) Uani 1 1 d . . . . . H6 H 0.379513 0.332442 0.442962 0.060 Uiso 1 1 calc R U . . . 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 Fe1 0.0233(3) 0.0244(3) 0.0102(3) 0.000 0.000 0.01220(16) O1 0.0434(8) 0.0345(8) 0.0286(7) -0.0052(6) 0.0137(7) 0.0170(7) O2 0.0214(12) 0.0214(12) 0.0125(17) 0.000 0.000 0.0107(6) O3 0.0424(12) 0.0270(14) 0.0345(14) 0.000 0.000 0.0135(7) C4 0.0353(11) 0.0353(11) 0.0194(11) -0.0035(5) 0.0035(5) 0.0218(13) C5 0.0372(11) 0.0372(11) 0.0232(13) -0.0067(6) 0.0067(6) 0.0162(13) C6 0.0415(13) 0.0439(13) 0.0421(13) -0.0205(11) 0.0145(10) 0.0045(11) 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' Fe Fe 0.3463 0.8444 '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' loop_ _citation_id _citation_doi _citation_year 1 10.33774/chemrxiv-2021-lkt60 2021 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 O1 Fe1 O1 92.51(9) 16_556 . ? O1 Fe1 O1 170.75(8) . 11_655 ? O1 Fe1 O1 170.75(8) 16_556 19_655 ? O1 Fe1 O1 92.50(9) 19_655 11_655 ? O1 Fe1 O1 86.75(9) 16_556 11_655 ? O1 Fe1 O1 86.75(9) . 19_655 ? O1 Fe1 O3 85.37(4) 11_655 . ? O1 Fe1 O3 85.37(4) 19_655 . ? O1 Fe1 O3 85.37(4) . . ? O1 Fe1 O3 85.37(4) 16_556 . ? O2 Fe1 O1 94.63(4) . 11_655 ? O2 Fe1 O1 94.63(4) . 19_655 ? O2 Fe1 O1 94.63(4) . 16_556 ? O2 Fe1 O1 94.63(4) . . ? O2 Fe1 O3 180.00(3) . . ? C4 O1 Fe1 132.45(14) . . ? Fe1 O2 Fe1 120.0 14_666 3_655 ? Fe1 O2 Fe1 120.000(1) . 3_655 ? Fe1 O2 Fe1 120.0 14_666 . ? O1 C4 O1 125.9(2) . 21_665 ? O1 C4 C5 117.04(11) . . ? O1 C4 C5 117.04(11) 21_665 . ? C6 C5 C4 120.24(13) 21_665 . ? C6 C5 C4 120.24(13) . . ? C6 C5 C6 119.5(3) . 21_665 ? C5 C6 H6 119.9 . . ? C6 C6 C5 120.24(13) 9_556 . ? C6 C6 H6 119.9 9_556 . ? 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 Fe1 O1 2.0145(13) 16_556 ? Fe1 O1 2.0145(13) . ? Fe1 O1 2.0145(13) 19_655 ? Fe1 O1 2.0145(13) 11_655 ? Fe1 O2 1.9208(5) . ? Fe1 O3 2.045(3) . ? O1 C4 1.2489(18) . ? C4 C5 1.494(3) . ? C5 C6 1.386(3) . ? C5 C6 1.386(3) 21_665 ? C6 C6 1.385(4) 9_556 ? C6 H6 0.9300 . ? 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 Fe1 O1 C4 O1 -12.4(4) . . . 21_665 ? Fe1 O1 C4 C5 167.02(18) . . . . ? O1 C4 C5 C6 0.1(4) 21_665 . . . ? O1 C4 C5 C6 -179.4(3) . . . . ? O1 C4 C5 C6 179.4(3) 21_665 . . 21_665 ? O1 C4 C5 C6 -0.1(4) . . . 21_665 ? C4 C5 C6 C6 178.2(3) . . . 9_556 ? C6 C5 C6 C6 -1.1(7) 21_665 . . 9_556 ?