# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe-MOF
_database_code_depnum_ccdc_archive 'CCDC 2259680'
loop_
_audit_author_name
_audit_author_address
'Pengda Liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Fe N8 O5'
_chemical_formula_sum            'C18 H8 Fe N8 O5'
_chemical_formula_weight         472.17
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   6.6655(12)
_cell_length_b                   30.475(6)
_cell_length_c                   8.7911(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1785.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    649
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.6408.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8800
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.201
_diffrn_reflns_theta_max         23.201
_diffrn_reflns_theta_min         1.336
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                614
_reflns_number_total             720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         720
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.185
_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/[σ²(Fo²)+(0.1129P)²+7.2674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe01 Fe 0.250000 0.750000 1.000000 0.0209(6) Uani 1 4 d S T P . .
O3 O 0.500000 0.750000 0.8517(9) 0.0285(16) Uani 1 4 d S TU P . .
O1 O 0.000000 0.63734(14) 0.4441(6) 0.0261(12) Uani 1 2 d S T P . .
O2 O 0.000000 0.57197(17) 0.9104(6) 0.0330(13) Uani 1 2 d S TU P . .
N3 N 0.000000 0.60229(17) 0.6731(6) 0.0212(14) Uani 1 2 d S T P . .
N1 N 0.0994(7) 0.69891(12) 0.8672(5) 0.0320(11) Uani 1 1 d . U . . .
N2 N 0.000000 0.64250(18) 0.7436(7) 0.0283(15) Uani 1 2 d S T P . .
C7 C 0.000000 0.4409(2) 0.5555(8) 0.0207(16) Uani 1 2 d S T P . .
C8 C 0.000000 0.5210(2) 0.5357(8) 0.0196(16) Uani 1 2 d S T P . .
C4 C 0.000000 0.5230(2) 0.6973(8) 0.0215(16) Uani 1 2 d S T P . .
C2 C 0.000000 0.6023(2) 0.5132(8) 0.0219(17) Uani 1 2 d S T P . .
C3 C 0.000000 0.5650(2) 0.7729(8) 0.0234(16) Uani 1 2 d S T P . .
C5 C 0.000000 0.4848(2) 0.7829(8) 0.0242(16) Uani 1 2 d S T P . .
H5 H 0.000000 0.486664 0.888527 0.029 Uiso 1 2 calc R U P . .
C6 C 0.000000 0.4441(2) 0.7149(8) 0.0235(16) Uani 1 2 d S T P . .
H6 H 0.000000 0.418833 0.774217 0.028 Uiso 1 2 calc R U P . .
C1 C 0.1612(9) 0.66528(17) 0.7921(6) 0.0373(14) Uani 1 1 d . . . . .
H1 H 0.294539 0.657934 0.774191 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe01 O3 2.116(5) . ?
Fe01 O3 2.116(5) 13_567 ?
Fe01 N1 2.190(4) 11_575 ?
Fe01 N1 2.190(4) 13_567 ?
Fe01 N1 2.190(4) . ?
Fe01 N1 2.190(4) 7_547 ?
O1 C2 1.229(8) . ?
O2 C3 1.227(8) . ?
N3 N2 1.373(8) . ?
N3 C2 1.406(9) . ?
N3 C3 1.436(9) . ?
N1 N1 1.326(10) 12 ?
N1 C1 1.287(7) . ?
N2 C1 1.348(7) . ?
N2 C1 1.348(7) 12 ?
C7 C8 1.410(10) 9_566 ?
C7 C2 1.448(10) 9_566 ?
C7 C6 1.405(10) . ?
C8 C8 1.427(14) 9_566 ?
C8 C4 1.422(10) . ?
C4 C3 1.443(9) . ?
C4 C5 1.386(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(10) . ?
C6 H6 0.9300 . ?
C1 H1 0.9300 . ?

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
O3 Fe01 O3 180.0 . 13_567 ?
O3 Fe01 N1 91.86(17) 13_567 13_567 ?
O3 Fe01 N1 88.14(17) 13_567 11_575 ?
O3 Fe01 N1 91.86(17) . . ?
O3 Fe01 N1 91.86(17) . 11_575 ?
O3 Fe01 N1 88.14(18) 13_567 . ?
O3 Fe01 N1 88.14(17) . 7_547 ?
O3 Fe01 N1 88.14(18) . 13_567 ?
O3 Fe01 N1 91.86(17) 13_567 7_547 ?
N1 Fe01 N1 89.4(2) 13_567 11_575 ?
N1 Fe01 N1 180.0 11_575 7_547 ?
N1 Fe01 N1 90.6(2) 13_567 7_547 ?
N1 Fe01 N1 180.0 . 13_567 ?
N1 Fe01 N1 90.6(2) . 11_575 ?
N1 Fe01 N1 89.4(2) . 7_547 ?
Fe01 O3 Fe01 103.9(3) 2_665 . ?
N2 N3 C2 116.9(5) . . ?
N2 N3 C3 115.5(5) . . ?
C2 N3 C3 127.6(5) . . ?
N1 N1 Fe01 117.28(12) 12 . ?
C1 N1 Fe01 133.9(4) . . ?
C1 N1 N1 108.7(3) . 12 ?
C1 N2 N3 127.0(3) . . ?
C1 N2 N3 127.0(3) 12 . ?
C1 N2 C1 105.7(6) . 12 ?
C8 C7 C2 120.7(6) 9_566 9_566 ?
C6 C7 C8 120.7(6) . 9_566 ?
C6 C7 C2 118.6(6) . 9_566 ?
C7 C8 C8 119.2(8) 9_566 9_566 ?
C7 C8 C4 122.3(6) 9_566 . ?
C4 C8 C8 118.5(8) . 9_566 ?
C8 C4 C3 119.8(6) . . ?
C5 C4 C8 120.5(6) . . ?
C5 C4 C3 119.7(6) . . ?
O1 C2 N3 119.5(6) . . ?
O1 C2 C7 125.8(7) . 9_566 ?
N3 C2 C7 114.7(6) . 9_566 ?
O2 C3 N3 117.7(6) . . ?
O2 C3 C4 127.4(6) . . ?
N3 C3 C4 114.9(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5 119.3 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6 120.1 . . ?
N1 C1 N2 108.5(5) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 H1 125.8 . . ?

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
Fe01 N1 C1 N2 174.2(4) . . . . ?
N3 N2 C1 N1 -172.8(6) . . . . ?
N1 N1 C1 N2 -0.8(5) 12 . . . ?
N2 N3 C2 O1 0.000(5) . . . . ?
N2 N3 C2 C7 180.000(4) . . . 9_566 ?
N2 N3 C3 O2 0.000(4) . . . . ?
N2 N3 C3 C4 180.000(4) . . . . ?
C7 C8 C4 C3 0.000(5) 9_566 . . . ?
C7 C8 C4 C5 180.000(4) 9_566 . . . ?
C8 C7 C6 C5 0.000(5) 9_566 . . . ?
C8 C8 C4 C3 180.000(4) 9_566 . . . ?
C8 C8 C4 C5 0.000(5) 9_566 . . . ?
C8 C4 C3 O2 180.000(4) . . . . ?
C8 C4 C3 N3 0.000(4) . . . . ?
C8 C4 C5 C6 0.000(5) . . . . ?
C4 C5 C6 C7 0.000(5) . . . . ?
C2 N3 N2 C1 93.5(6) . . . 12 ?
C2 N3 N2 C1 -93.5(6) . . . . ?
C2 N3 C3 O2 180.000(4) . . . . ?
C2 N3 C3 C4 0.000(5) . . . . ?
C2 C7 C6 C5 180.000(4) 9_566 . . . ?
C3 N3 N2 C1 86.5(6) . . . . ?
C3 N3 N2 C1 -86.5(6) . . . 12 ?
C3 N3 C2 O1 180.000(4) . . . . ?
C3 N3 C2 C7 0.000(5) . . . 9_566 ?
C3 C4 C5 C6 180.000(4) . . . . ?
C5 C4 C3 O2 0.000(5) . . . . ?
C5 C4 C3 N3 180.000(4) . . . . ?
C1 N2 C1 N1 1.3(8) 12 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.250 0.500 87 22 ' '
2 -0.026 0.750 0.500 87 22 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
