#------------------------------------------------------------------------------ #$Date: 2021-10-14 04:56:50 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269932 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564912.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_1564912 loop_ _publ_author_name 'Bara, Dominic' 'Meekel, Emily' 'Pakamore, 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_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D1MH01663F _journal_year 2021 _chemical_formula_moiety '[Fe3O(C8H4O4)3(C3H7NO3)BF4]' _chemical_formula_sum 'C33 H33 B F4 Fe3 N3 O16' _chemical_formula_weight 981.98 _space_group_crystal_system hexagonal _space_group_IT_number 190 _space_group_name_Hall 'P -6c -2c' _space_group_name_H-M_alt 'P -6 2 c' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc28392s _audit_creation_date 2020-02-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-06-08 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 12.6391(8) _cell_length_b 12.6391(8) _cell_length_c 18.3551(14) _cell_measurement_reflns_used 8599 _cell_measurement_temperature 150 _cell_measurement_theta_max 28.10 _cell_measurement_theta_min 2.90 _cell_volume 2539.3(3) _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 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _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 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0383 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 16518 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.292 _diffrn_reflns_theta_min 2.896 _diffrn_source 'microfocus sealed tube' _diffrn_source_type 'INCOATEC I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.918 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6553 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0760 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.8788. The \l/2 correction factor is Not present.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.284 _exptl_crystal_description hexagonal _exptl_crystal_F_000 998 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.417 _refine_diff_density_min -0.695 _refine_diff_density_rms 0.099 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.11(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.181 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 114 _refine_ls_number_reflns 2161 _refine_ls_number_restraints 39 _refine_ls_restrained_S_all 1.200 _refine_ls_R_factor_all 0.0562 _refine_ls_R_factor_gt 0.0551 _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^)+(0.0428P)^2^+8.1639P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1384 _refine_ls_wR_factor_ref 0.1390 _reflns_Friedel_coverage 0.760 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.988 _reflns_number_gt 2120 _reflns_number_total 2161 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1mh01663f2.cif _cod_data_source_block Fe3ODMF3BDC3BF4 _cod_original_cell_volume 2539.3(4) _cod_database_code 1564912 _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 0.991 _shelx_estimated_absorpt_t_min 0.898 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.89(6) 0.11(6) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances F2-B1 = F1-B1 1.365 with sigma of 0.02 F1_$2-F2_$2 2.22 with sigma of 0.02 F1-F2 2.22 with sigma of 0.02 O1S-C2S_$1 1.236 with sigma of 0.02 N3S_$1-C4S_$1 = N3S-C4T 1.454 with sigma of 0.01 4. Uiso/Uaniso restraints and constraints C4S \\sim C4T \\sim N3S \\sim C2S \\sim O1S: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 F2 \\sim B1 \\sim F1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 5. Others Fixed Sof: C2S(0.5) H2S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) C4T(0.5) F1(0.33333) F2(0.33333) B1(0.16667) 6.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C2S(H2S) 6.b Idealised Me refined as rotating group: C4S(H4SA,H4SB,H4SC) ; _shelx_res_file ; TITL mo_em_02_34g_150k_0m_a.res in P-62c mo_em_02_34g_150k_0m_sq.res created by SHELXL-2018/3 at 12:57:35 on 24-Feb-2020 REM Old TITL mo_EM_02_34g_150K_0m in P6(3)/mmc REM SHELXT solution in P-62c REM R1 0.204, Rweak 0.081, Alpha 0.015, Orientation as input REM Flack x = 0.193 ( 0.011 ) from Parsons' quotients REM Formula found by SHELXT: C27 F16 Fe3 CELL 0.71073 12.6391 12.6391 18.3551 90 90 120 ZERR 2 0.0008 0.0008 0.0014 0 0 0 LATT -1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +X,+Y,0.5-Z SYMM -Y,+X-Y,0.5-Z SYMM +Y-X,-X,0.5-Z SYMM +Y,+X,-Z SYMM -Y+X,-Y,-Z SYMM -X,-X+Y,-Z SYMM +Y,+X,0.5+Z SYMM -Y+X,-Y,0.5+Z SYMM -X,-X+Y,0.5+Z SFAC C H B F Fe N O UNIT 66 66 2 8 6 6 32 EQIV $1 +X,+Y,1.5-Z EQIV $2 -X,-X+Y,1-Z DFIX 1.365 F2 B1 F1 B1 DFIX 2.22 F1_$2 F2_$2 DFIX 2.22 F1 F2 DFIX 1.236 O1S C2S_$1 DFIX 1.454 0.01 N3S_$1 C4S_$1 N3S C4T SIMU 0.02 0.04 1.7 C4S C4T N3S C2S O1S SIMU 0.04 0.08 1.7 F2 B1 F1 L.S. 30 0 14 PLAN 15 SIZE 0.01 0.1 0.12 TEMP -123.15 BOND $H list 4 ABIN fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.042800 8.163901 BASF 0.11485 FVAR 0.45431 FE1 5 0.222048 0.493911 0.750000 10.50000 0.01604 0.01431 = 0.01192 0.00000 0.00000 0.00697 O1 7 0.333333 0.666667 0.750000 10.16667 0.01243 0.01243 = 0.00943 0.00000 0.00000 0.00622 O2 7 0.305720 0.454974 0.669505 11.00000 0.03842 0.02684 = 0.03034 -0.01226 0.01428 0.01162 O3 7 0.119860 0.505155 0.671439 11.00000 0.04133 0.03029 = 0.03168 -0.00979 -0.02847 0.01333 C1 1 0.407825 0.520062 0.642243 11.00000 0.03373 0.03690 = 0.02764 -0.01803 0.00018 0.02027 C2 1 0.433693 0.487001 0.568758 11.00000 0.04443 0.02786 = 0.03209 -0.01249 0.01706 0.01234 C3 1 0.351678 0.379286 0.534476 11.00000 0.03510 0.03654 = 0.03883 -0.01368 0.01508 0.01103 AFIX 43 H3 2 0.276773 0.324096 0.557591 11.00000 -1.20000 AFIX 0 C4 1 0.542931 0.570739 0.534369 11.00000 0.04699 0.04844 = 0.04440 -0.02859 0.02104 0.00043 AFIX 43 H4 2 0.597710 0.645789 0.557491 11.00000 -1.20000 AFIX 0 O1S 7 0.095031 0.311551 0.750000 10.50000 0.02002 0.01745 = 0.07500 0.00000 0.00000 0.00410 N3S 6 -0.090806 0.149037 0.750000 10.50000 0.06522 0.05542 = 0.15977 0.00000 0.00000 0.00403 PART -1 C2S 1 0.011217 0.247731 0.718424 10.50000 0.06353 0.03962 = 0.05099 0.02204 -0.02395 -0.00992 AFIX 43 H2S 2 0.009513 0.261472 0.667662 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C4S 1 -0.170738 0.081548 0.688354 10.50000 0.09905 0.10289 = 0.17412 0.00616 0.01017 0.00820 AFIX 137 H4SA 2 -0.256241 0.049562 0.702347 10.50000 -1.50000 H4SB 2 -0.158067 0.013584 0.675087 10.50000 -1.50000 H4SC 2 -0.151121 0.136566 0.646585 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C4T 1 -0.095782 0.084569 0.683818 10.50000 0.10604 0.10285 = 0.18144 -0.02170 0.01784 -0.00255 PART 0 F1 4 0.035697 0.170322 0.553841 10.33333 0.21391 F2 4 0.100579 0.087520 0.471926 10.33333 0.18100 B1 3 0.000000 0.084881 0.500000 10.16667 0.11548 HKLF 4 REM mo_em_02_34g_150k_0m_a.res in P-62c REM wR2 = 0.1390, GooF = S = 1.181, Restrained GooF = 1.200 for all data REM R1 = 0.0551 for 2120 Fo > 4sig(Fo) and 0.0562 for all 2161 data REM 114 parameters refined using 39 restraints END WGHT 0.0429 8.1622 REM Highest difference peak 0.417, deepest hole -0.695, 1-sigma level 0.099 Q1 1 0.2594 0.5771 0.7500 10.50000 0.05 0.42 Q2 1 0.0193 0.3020 0.7500 10.50000 0.05 0.37 Q3 1 0.1508 0.4351 0.7185 11.00000 0.05 0.36 Q4 1 -0.1780 -0.0172 0.6697 11.00000 0.05 0.33 Q5 1 0.1624 0.4032 0.7500 10.50000 0.05 0.33 Q6 1 0.1563 0.3170 0.6633 11.00000 0.05 0.32 Q7 1 0.1139 0.4933 0.7500 10.50000 0.05 0.31 Q8 1 0.0000 0.0000 0.4336 10.33333 0.05 0.31 Q9 1 -0.1638 0.0577 0.6405 11.00000 0.05 0.31 Q10 1 -0.0370 0.1802 0.6212 11.00000 0.05 0.31 Q11 1 -0.1149 0.0942 0.6999 11.00000 0.05 0.31 Q12 1 -0.0711 0.1293 0.7138 11.00000 0.05 0.31 Q13 1 0.2809 0.5624 0.7925 11.00000 0.05 0.31 Q14 1 -0.0490 0.2976 0.7162 11.00000 0.05 0.30 Q15 1 0.3257 0.5063 0.7247 11.00000 0.05 0.30 ; _shelx_res_checksum 2378 _shelx_fab_file ; -1 2 0 68.59 8.73 0 2 0 -25.11 -0.32 -1 3 0 -8.77 -5.07 0 3 0 10.86 1.18 -1 4 0 -2.32 -0.83 -2 4 0 -0.69 3.80 0 4 0 -0.93 -0.22 -1 5 0 2.84 -0.72 -2 5 0 1.22 1.32 0 5 0 -2.77 -0.03 -1 6 0 -1.72 -2.42 -2 6 0 -0.46 2.63 -3 6 0 0.14 -5.10 0 6 0 2.66 0.02 -1 7 0 -0.71 -1.59 -2 7 0 2.96 3.24 -3 7 0 -1.30 -0.83 0 7 0 -1.93 -0.24 -1 8 0 1.35 2.21 -2 8 0 0.68 -1.38 -3 8 0 -4.05 -0.54 -4 8 0 3.05 0.84 0 8 0 1.58 -0.70 -1 9 0 -1.15 0.92 -2 9 0 -1.42 -1.84 -3 9 0 -0.30 2.03 -4 9 0 2.96 -0.43 0 9 0 -0.41 0.02 -1 10 0 1.75 -1.03 -2 10 0 -1.34 1.44 -3 10 0 3.28 -1.63 -4 10 0 -0.69 -0.92 -5 10 0 -4.51 0.94 0 10 0 -1.23 0.77 -1 11 0 -0.35 -0.34 -2 11 0 0.65 -0.24 -3 11 0 0.07 0.10 -4 11 0 -2.32 1.95 -5 11 0 1.42 -0.20 0 11 0 0.31 -0.04 -1 12 0 -1.22 1.40 -2 12 0 1.34 -1.14 -3 12 0 -2.57 0.58 -4 12 0 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0.18 -3 13 14 -0.48 0.05 -2 12 14 0.95 -0.03 -1 11 14 0.79 -0.33 0 10 14 -1.64 0.93 -1 12 14 -1.46 0.40 0 11 14 0.66 -0.13 0 1 15 -0.95 0.88 -1 3 15 -1.35 -0.36 0 2 15 0.57 -0.19 -2 5 15 1.04 0.40 -1 4 15 -0.10 -0.54 0 3 15 0.87 0.14 -3 7 15 -0.04 1.15 -2 6 15 -1.13 -0.71 -1 5 15 0.30 0.40 0 4 15 -0.32 0.79 -4 9 15 0.06 1.10 -3 8 15 -0.61 -1.21 -2 7 15 1.26 0.08 -1 6 15 0.30 0.15 0 5 15 -0.92 -0.55 -5 11 15 0.66 0.28 -4 10 15 0.00 0.40 -3 9 15 0.80 -1.39 -2 8 15 -0.79 1.71 -1 7 15 -0.69 -0.49 0 6 15 0.88 -0.25 -6 13 15 0.92 -0.03 -5 12 15 -0.39 -0.23 -4 11 15 -0.35 -0.84 -3 10 15 -1.23 0.98 -2 9 15 1.16 -0.12 -1 8 15 -0.30 -0.77 0 7 15 -0.09 0.05 -5 13 15 -0.69 0.88 -4 12 15 0.40 -0.64 -3 11 15 1.19 1.30 -2 10 15 -0.61 -1.70 -1 9 15 0.12 0.92 0 8 15 1.19 0.61 -3 12 15 0.19 -0.03 -2 11 15 -0.68 -0.52 -1 10 15 0.23 1.42 0 9 15 -1.82 -1.42 -2 12 15 -0.15 0.66 -1 11 15 0.47 -0.70 0 10 15 1.70 -0.13 0 11 15 -1.96 1.14 -4 13 15 -0.39 0.12 0 0 16 1.63 -1.37 0 1 16 -0.40 0.09 -1 2 16 1.23 0.96 -1 3 16 0.11 -0.58 0 2 16 -1.36 0.19 -2 4 16 -0.07 0.35 -2 5 16 0.71 0.61 -1 4 16 -0.91 -0.53 0 3 16 1.23 -0.12 -3 6 16 -0.78 -0.96 -3 7 16 0.45 0.32 -2 6 16 0.11 -0.28 -1 5 16 -0.62 -0.08 0 4 16 0.34 0.65 -4 8 16 0.18 -0.27 -4 9 16 0.20 -0.41 -3 8 16 -0.30 0.48 -2 7 16 -1.55 0.34 -1 6 16 2.16 -0.10 0 5 16 -0.22 -0.03 -5 10 16 -0.70 0.39 -5 11 16 0.20 -0.32 -4 10 16 -0.10 0.92 -3 9 16 0.54 -0.70 -2 8 16 0.44 -0.13 -1 7 16 0.70 -0.41 0 6 16 -3.30 0.28 -6 12 16 -0.77 -0.71 -5 12 16 0.71 0.43 -4 11 16 0.35 0.00 -3 10 16 -0.83 -0.96 -2 9 16 0.13 1.08 -1 8 16 -0.47 0.04 0 7 16 0.63 -0.22 -4 12 16 -0.34 -0.24 -3 11 16 -0.26 0.44 -2 10 16 1.22 0.16 -1 9 16 -2.07 -0.62 0 8 16 2.06 0.11 -3 12 16 0.79 0.29 -2 11 16 -1.18 -0.49 -1 10 16 1.91 0.21 0 9 16 -0.47 0.19 -1 11 16 -0.31 0.62 0 10 16 -0.95 -0.71 0 11 16 0.20 -0.06 0 1 17 1.80 -0.92 -1 3 17 1.36 0.74 0 2 17 -0.15 0.19 -2 5 17 0.94 -0.19 -1 4 17 -1.22 0.29 0 3 17 -1.49 0.14 -3 7 17 0.32 0.75 -2 6 17 0.79 -0.74 -1 5 17 -1.34 -0.40 0 4 17 3.08 -0.79 -4 9 17 0.13 0.53 -3 8 17 0.02 -0.93 -2 7 17 -0.67 -0.11 -1 6 17 -1.25 1.63 0 5 17 1.55 0.40 -5 11 17 -0.63 -0.07 -4 10 17 0.06 -0.28 -3 9 17 0.20 0.16 -2 8 17 -0.90 1.25 -1 7 17 3.29 -1.76 0 6 17 -1.71 0.27 -5 12 17 0.23 0.55 -4 11 17 0.12 0.22 -3 10 17 0.24 -0.50 -2 9 17 -0.38 0.16 -1 8 17 0.25 -0.25 0 7 17 -2.53 0.15 -3 11 17 -0.61 0.38 -2 10 17 1.01 -0.18 -1 9 17 -0.94 -0.07 0 8 17 0.22 0.17 -2 11 17 -0.25 0.09 -1 10 17 -0.18 0.20 0 9 17 1.83 0.13 0 10 17 -1.65 -0.09 0 0 18 -2.30 1.23 0 1 18 0.09 -0.31 -1 2 18 0.99 -0.59 -1 3 18 -1.03 0.43 0 2 18 0.24 -0.58 -2 4 18 0.24 -0.23 -2 5 18 -0.31 -0.36 -1 4 18 1.45 0.18 0 3 18 -0.63 0.92 -3 6 18 0.04 0.61 -3 7 18 -0.11 0.36 -2 6 18 0.09 0.41 -1 5 18 -0.68 -0.34 0 4 18 -0.04 -0.45 -4 8 18 -0.65 -0.65 -4 9 18 0.31 0.30 -3 8 18 -0.41 0.80 -2 7 18 2.32 -2.81 -1 6 18 -2.46 1.23 0 5 18 1.06 -0.65 -5 10 18 0.23 -1.21 -5 11 18 -0.07 0.21 -4 10 18 -0.23 0.57 -3 9 18 0.12 -0.69 -2 8 18 -0.71 0.66 -1 7 18 -1.33 1.67 0 6 18 4.68 0.02 -4 11 18 0.07 -0.14 -3 10 18 0.29 -0.56 -2 9 18 -0.23 1.08 -1 8 18 1.41 -1.66 0 7 18 -2.41 0.23 -3 11 18 -0.08 0.37 -2 10 18 -0.01 0.05 -1 9 18 -0.03 -0.25 0 8 18 0.13 -0.19 -1 10 18 -0.53 0.20 0 9 18 0.05 0.36 0 1 19 -1.10 -0.06 -1 3 19 1.34 -2.06 0 2 19 -1.93 0.34 -2 5 19 0.37 0.23 -1 4 19 -0.50 0.68 0 3 19 1.24 0.22 -3 7 19 0.75 0.54 -2 6 19 -1.72 0.50 -1 5 19 1.12 0.13 0 4 19 -1.88 -0.12 -4 9 19 -0.49 -0.23 -3 8 19 -0.41 0.44 -2 7 19 0.00 -0.08 -1 6 19 2.56 -1.89 0 5 19 -1.83 0.03 -4 10 19 0.42 0.29 -3 9 19 -0.30 0.61 -2 8 19 1.79 -2.34 -1 7 19 -3.92 2.43 0 6 19 0.90 -0.09 -3 10 19 -0.29 -0.54 -2 9 19 -0.05 0.36 -1 8 19 0.59 0.77 0 7 19 2.79 -0.21 -2 10 19 0.22 0.67 -1 9 19 -1.19 -0.71 0 8 19 -0.47 -0.12 0 9 19 1.23 -0.18 0 0 20 4.14 -1.37 0 1 20 -0.76 0.48 -1 2 20 -0.76 1.00 -1 3 20 1.63 -0.69 0 2 20 -0.31 0.00 -2 4 20 -1.52 1.09 -2 5 20 0.82 0.45 -1 4 20 -1.01 -0.98 0 3 20 -0.44 -0.02 -3 6 20 -1.09 -2.43 -3 7 20 0.46 0.35 -2 6 20 0.49 0.79 -1 5 20 0.28 0.37 0 4 20 0.25 0.38 -4 8 20 0.18 -1.16 -4 9 20 -0.26 0.11 -3 8 20 0.77 0.45 -2 7 20 -2.83 1.16 -1 6 20 1.67 -1.10 0 5 20 -0.53 -0.08 -3 9 20 -0.45 0.12 -2 8 20 0.74 -0.79 -1 7 20 2.03 -0.95 0 6 20 -4.06 0.10 -2 9 20 0.26 -0.81 -1 8 20 -1.65 1.54 0 7 20 2.00 -0.07 0 8 20 -0.69 0.09 0 1 21 0.57 -0.85 -1 3 21 -1.69 1.69 0 2 21 2.05 0.78 -2 5 21 -0.68 -1.26 -1 4 21 0.64 -0.21 0 3 21 -1.19 -0.83 -3 7 21 -0.69 -1.65 -2 6 21 0.35 0.88 -1 5 21 -0.17 -0.11 0 4 21 1.86 0.56 -3 8 21 0.04 -0.39 -2 7 21 0.88 1.08 -1 6 21 -0.40 0.11 0 5 21 -1.35 -0.26 -2 8 21 -1.56 0.50 -1 7 21 0.92 -1.43 0 6 21 0.36 0.36 0 7 21 -1.28 0.13 0 0 22 -2.31 -0.93 0 1 22 0.52 0.31 -1 2 22 0.17 -1.96 -1 3 22 -1.10 0.74 0 2 22 0.68 0.65 -2 4 22 1.56 -0.99 -2 5 22 -0.26 -0.71 -1 4 22 0.29 1.00 0 3 22 -0.06 -0.53 -3 6 22 0.77 2.45 -3 7 22 0.21 -0.24 -2 6 22 -0.42 -1.11 -1 5 22 -1.84 0.29 0 4 22 1.06 -0.28 -2 7 22 -0.32 0.38 -1 6 22 1.54 0.16 0 5 22 1.23 0.37 0 6 22 -2.18 -0.03 0 1 23 -2.05 -0.70 -1 3 23 -0.40 -1.31 0 2 23 0.74 0.07 -2 5 23 0.78 0.76 -1 4 23 -0.01 0.30 0 3 23 0.82 0.43 -1 5 23 -0.22 0.19 0 4 23 -1.34 -0.46 0 5 23 1.83 -0.06 0 0 24 -0.40 0.54 0 1 24 0.11 -0.14 -1 2 24 0.06 0.50 -1 3 24 0.41 -0.33 0 2 24 -0.55 0.01 0 1 0 -63.76 -0.04 0 1 1 75.68 -10.19 0 0 2 -37.29 5.03 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 0.333 0.667 0.250 307 76 ' ' 2 0.667 0.333 0.750 307 76 ' ' # 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 1.860 0 1 1 2.166 0 0 2 2.219 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_em_02_34g_150k_0m_a.res in P-62c CELL 12.6391 12.6391 18.3551 90.00 90.00 120.00 SPGR P-62c # Solvent Accessible Volume = 618 # Electrons Found in S.A.V. = 139 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.862 0.515 0.751 ! 1.76 eA-3 C102 0.373 0.701 0.116 ! 1.61 eA-3 C103 0.404 0.734 0.137 ! 1.55 eA-3 C104 0.340 0.667 0.032 ! 1.49 eA-3 Q105 0.096 0.700 0.247 ! 1.47 eA-3 C106 0.769 0.439 0.750 ! 1.39 eA-3 C107 0.655 0.349 0.671 ! 1.37 eA-3 C108 0.439 0.636 0.280 ! 1.23 eA-3 C109 0.844 0.438 0.781 ! 1.22 eA-3 C110 0.722 0.485 0.748 ! 1.20 eA-3 Q111 0.484 0.232 0.639 ! 1.19 eA-3 C112 0.536 0.246 0.622 ! 1.14 eA-3 C113 0.328 0.533 0.170 ! 1.10 eA-3 C114 0.809 0.305 0.845 ! 1.09 eA-3 C115 0.811 0.447 0.672 ! 1.08 eA-3 C116 0.283 0.577 0.051 ! 1.04 eA-3 C117 0.794 0.377 0.652 ! 1.02 eA-3 C118 0.745 0.452 0.595 ! 0.92 eA-3 Q119 0.405 0.331 0.703 ! 0.87 eA-3 Q120 0.583 0.733 0.252 ! 0.86 eA-3 Q121 0.475 0.392 0.795 ! 0.79 eA-3 Q122 0.121 0.677 0.359 ! 0.79 eA-3 C123 0.332 0.672 0.215 ! 0.76 eA-3 Q124 0.464 0.648 0.068 ! 0.74 eA-3 Q125 0.570 0.281 0.248 ! 0.73 eA-3 Q126 0.487 0.498 0.270 ! 0.68 eA-3 Q127 0.236 0.465 0.299 ! 0.64 eA-3 Q128 0.384 0.250 0.788 ! 0.64 eA-3 Q129 0.722 0.718 0.750 ! 0.64 eA-3 Q130 0.333 0.738-0.004 ! 0.63 eA-3 Q131 0.624 0.306 0.387 ! 0.63 eA-3 Q132 0.092 0.176 0.298 ! 0.62 eA-3 Q133 0.812 0.238 0.904 ! 0.62 eA-3 Q134 0.427 0.750 0.954 ! 0.59 eA-3 Q135 0.918 0.420 0.801 ! 0.58 eA-3 Q136 0.667 0.321 0.177 ! 0.55 eA-3 Q137 1.000 1.004 0.562 ! 0.54 eA-3 Q138 0.075 0.766 0.751 ! 0.54 eA-3 Q139 0.437 0.609 0.101 ! 0.52 eA-3 Q140 0.916 0.407 0.253 ! 0.51 eA-3 ) ; _shelx_fab_checksum 46730 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z+1/2' '-y, x-y, -z+1/2' '-x+y, -x, -z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -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 0.22205(10) 0.49391(9) 0.750000 0.0144(2) Uani 1 2 d S T P A . O1 O 0.333333 0.666667 0.750000 0.0114(17) Uani 1 6 d S T P . . O2 O 0.3057(4) 0.4550(4) 0.6695(2) 0.0339(11) Uani 1 1 d . . . . . O3 O 0.1199(5) 0.5052(4) 0.6714(3) 0.0365(12) Uani 1 1 d . . . . . C1 C 0.4078(6) 0.5201(6) 0.6422(3) 0.0316(14) Uani 1 1 d . . . . . C2 C 0.4337(7) 0.4870(6) 0.5688(4) 0.0373(17) Uani 1 1 d . . . . . C3 C 0.3517(7) 0.3793(6) 0.5345(3) 0.0399(17) Uani 1 1 d . . . . . H3 H 0.276773 0.324096 0.557591 0.048 Uiso 1 1 calc R . . . . C4 C 0.5429(8) 0.5707(8) 0.5344(4) 0.057(3) Uani 1 1 d . . . . . H4 H 0.597710 0.645789 0.557491 0.068 Uiso 1 1 calc R . . . . O1S O 0.0950(6) 0.3116(6) 0.750000 0.0398(19) Uani 1 2 d DS TU P . . N3S N -0.0908(15) 0.1490(14) 0.750000 0.105(5) Uani 1 2 d DS TU P . . C2S C 0.0112(18) 0.2477(15) 0.7184(9) 0.067(5) Uani 0.5 1 d D U . A -1 H2S H 0.009513 0.261472 0.667662 0.081 Uiso 0.5 1 calc R . . A -1 C4S C -0.171(3) 0.082(4) 0.6884(15) 0.144(12) Uani 0.5 1 d D U . A 1 H4SA H -0.256241 0.049562 0.702347 0.216 Uiso 0.5 1 calc GR . . A 1 H4SB H -0.158067 0.013584 0.675087 0.216 Uiso 0.5 1 calc GR . . A 1 H4SC H -0.151121 0.136566 0.646585 0.216 Uiso 0.5 1 calc GR . . A 1 C4T C -0.096(4) 0.085(4) 0.6838(18) 0.154(13) Uani 0.5 1 d D U . A 2 F1 F 0.036(4) 0.170(4) 0.554(2) 0.214(18) Uiso 0.3333 1 d D U . . . F2 F 0.101(3) 0.088(3) 0.4719(18) 0.181(16) Uiso 0.3333 1 d D U . . . B1 B 0.000000 0.085(5) 0.500000 0.12(2) Uiso 0.3333 2 d DS TU P . . 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 0.0160(5) 0.0143(5) 0.0119(4) 0.000 0.000 0.0070(4) O1 0.012(3) 0.012(3) 0.009(3) 0.000 0.000 0.0062(13) O2 0.038(3) 0.027(2) 0.030(2) -0.0123(19) 0.0143(19) 0.012(2) O3 0.041(3) 0.030(2) 0.032(2) -0.0098(17) -0.028(2) 0.013(2) C1 0.034(4) 0.037(3) 0.028(3) -0.018(2) 0.000(3) 0.020(3) C2 0.044(4) 0.028(3) 0.032(3) -0.012(3) 0.017(3) 0.012(3) C3 0.035(4) 0.037(4) 0.039(3) -0.014(3) 0.015(3) 0.011(3) C4 0.047(5) 0.048(4) 0.044(5) -0.029(4) 0.021(4) 0.000(4) O1S 0.020(3) 0.017(3) 0.075(5) 0.000 0.000 0.004(3) N3S 0.065(8) 0.055(8) 0.160(14) 0.000 0.000 0.004(6) C2S 0.064(10) 0.040(8) 0.051(8) 0.022(7) -0.024(8) -0.010(8) C4S 0.099(18) 0.103(16) 0.17(2) 0.006(16) 0.010(18) 0.008(18) C4T 0.106(18) 0.103(17) 0.18(2) -0.022(16) 0.018(18) -0.003(19) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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' 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 O2 95.87(13) . 4_556 ? O1 Fe1 O2 95.87(14) . . ? O1 Fe1 O3 92.95(13) . . ? O1 Fe1 O3 92.95(13) . 4_556 ? O1 Fe1 O1S 176.7(2) . . ? O2 Fe1 O2 94.3(3) 4_556 . ? O2 Fe1 O1S 86.38(18) . . ? O2 Fe1 O1S 86.38(18) 4_556 . ? O3 Fe1 O2 85.7(2) 4_556 4_556 ? O3 Fe1 O2 171.13(19) . 4_556 ? O3 Fe1 O2 171.13(19) 4_556 . ? O3 Fe1 O2 85.7(2) . . ? O3 Fe1 O3 93.0(3) . 4_556 ? O3 Fe1 O1S 84.76(19) 4_556 . ? O3 Fe1 O1S 84.76(19) . . ? Fe1 O1 Fe1 120.0 3_565 2_665 ? Fe1 O1 Fe1 120.0 2_665 . ? Fe1 O1 Fe1 120.0 3_565 . ? C1 O2 Fe1 129.4(4) . . ? C1 O3 Fe1 134.5(4) 3_565 . ? O2 C1 O3 125.4(5) . 2_665 ? O2 C1 C2 118.7(6) . . ? O3 C1 C2 115.9(6) 2_665 . ? C3 C2 C1 121.6(6) . . ? C3 C2 C4 120.6(6) . . ? C4 C2 C1 117.8(6) . . ? C2 C3 C3 119.9(4) . 7_556 ? C2 C3 H3 120.1 . . ? C3 C3 H3 120.1 7_556 . ? C2 C4 H4 120.3 . . ? C4 C4 C2 119.5(4) 7_556 . ? C4 C4 H4 120.3 7_556 . ? C2S O1S Fe1 137.6(9) 4_556 . ? C2S O1S Fe1 137.6(9) . . ? C2S O1S C2S 62.3(19) . 4_556 ? N3S N3S C2S 0(10) 4_556 4_556 ? N3S N3S C2S 0(10) 4_556 . ? N3S N3S C4S 0(10) 4_556 4_556 ? N3S N3S C4S 0(10) 4_556 . ? N3S N3S C4T 0(10) 4_556 4_556 ? N3S N3S C4T 0(10) 4_556 . ? C2S N3S C2S 49.1(14) 4_556 . ? C2S N3S C4S 105.0(17) 4_556 4_556 ? C2S N3S C4S 153.8(19) . 4_556 ? C2S N3S C4S 105.0(17) . . ? C2S N3S C4S 153.8(19) 4_556 . ? C2S N3S C4T 85.1(19) 4_556 4_556 ? C2S N3S C4T 128(2) . 4_556 ? C4S N3S C4S 100(3) . 4_556 ? C4T N3S C4T 114(5) . 4_556 ? O1S C2S N3S 123.2(13) . . ? O1S C2S H2S 118.4 . . ? N3S C2S H2S 118.4 . . ? N3S C4S N3S 0.000(2) 4_556 . ? N3S C4S H4SA 109.5 . . ? N3S C4S H4SA 109.5 4_556 . ? N3S C4S H4SB 109.5 . . ? N3S C4S H4SB 109.5 4_556 . ? N3S C4S H4SC 109.5 . . ? N3S C4S H4SC 109.5 4_556 . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? N3S C4T N3S 0.0(15) 4_556 . ? B1 F1 F2 48.6(16) . 7_556 ? F2 F2 F1 125(6) 7_556 7_556 ? F2 F2 B1 55(2) 7_556 . ? F2 F2 B1 76(3) 7_556 3 ? B1 F2 F1 155(6) . 7_556 ? B1 F2 F1 63(3) 3 7_556 ? B1 F2 B1 96(7) 3 . ? F1 B1 F1 102(6) . 9_556 ? F1 B1 B1 114(3) 9_556 2 ? F1 B1 B1 133(2) 9_556 3 ? F1 B1 B1 133(2) . 2 ? F1 B1 B1 114(3) . 3 ? F2 B1 F1 104(2) . 9_556 ? F2 B1 F1 140(5) 2 . ? F2 B1 F1 108.7(17) 9_556 9_556 ? F2 B1 F1 68(3) 7_556 . ? F2 B1 F1 104(2) 9_556 . ? F2 B1 F1 68(3) 2 9_556 ? F2 B1 F1 140(5) 7_556 9_556 ? F2 B1 F1 108.7(17) . . ? F2 B1 F2 50(3) 7_556 . ? F2 B1 F2 112(5) 2 . ? F2 B1 F2 144(9) 2 7_556 ? F2 B1 F2 127(6) 9_556 . ? F2 B1 F2 50(3) 2 9_556 ? F2 B1 F2 112(5) 7_556 9_556 ? F2 B1 B1 47(4) 2 2 ? F2 B1 B1 38(3) . 3 ? F2 B1 B1 38(3) 9_556 2 ? F2 B1 B1 99(4) 2 3 ? F2 B1 B1 99(4) 7_556 2 ? F2 B1 B1 47(4) 7_556 3 ? F2 B1 B1 91(3) . 2 ? F2 B1 B1 91(3) 9_556 3 ? B1 B1 B1 60.000(3) 2 3 ? 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 1.9170(10) . ? Fe1 O2 2.016(4) . ? Fe1 O2 2.016(4) 4_556 ? Fe1 O3 1.988(4) . ? Fe1 O3 1.988(4) 4_556 ? Fe1 O1S 2.047(7) . ? O2 C1 1.237(8) . ? O3 C1 1.270(8) 3_565 ? C1 C2 1.496(8) . ? C2 C3 1.383(9) . ? C2 C4 1.401(10) . ? C3 C3 1.402(11) 7_556 ? C3 H3 0.9500 . ? C4 C4 1.401(13) 7_556 ? C4 H4 0.9500 . ? O1S C2S 1.120(15) . ? O1S C2S 1.120(15) 4_556 ? N3S N3S 0.00000(12) 4_556 ? N3S C2S 1.40(2) 4_556 ? N3S C2S 1.40(2) . ? N3S C4S 1.472(13) 4_556 ? N3S C4S 1.472(13) . ? N3S C4T 1.446(13) . ? N3S C4T 1.447(13) 4_556 ? C2S H2S 0.9500 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? F1 F2 1.42(5) 7_556 ? F1 B1 1.36(2) . ? F2 F2 1.07(6) 7_556 ? F2 B1 1.14(4) 3 ? F2 B1 1.36(2) . ? B1 B1 1.86(12) 2 ? B1 B1 1.86(12) 3 ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.89(6) 2 0.11(6)