# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_Tb-MOF
_database_code_depnum_ccdc_archive 'CCDC 2011050'
loop_
_audit_author_name
_audit_author_address
'Hui Min'
;Nankai University
China
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Tb-CA
_chemical_name_systematic        Tb-MOF
_chemical_formula_moiety         'C8 H6 O10 Tb, H2 O'
_chemical_formula_sum            'C8 H8 O11 Tb'
_chemical_formula_weight         439.06
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6875(11)
_cell_length_b                   8.5576(13)
_cell_length_c                   10.0334(15)
_cell_angle_alpha                107.254(14)
_cell_angle_beta                 93.691(12)
_cell_angle_gamma                106.819(13)
_cell_volume                     595.19(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    570
_cell_measurement_temperature    120.00(2)
_cell_measurement_theta_max      20.2080
_cell_measurement_theta_min      3.5990
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.380
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1607
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3020
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.167
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  86.00   1.00    4.50    --   15.79  77.00 150.00   98
  2  ω    -47.00  48.00   1.00    4.50    --  -16.72  77.00 -90.00   95
  3  ω    -47.00  46.00   1.00    4.50    --  -16.72  77.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297493000
_diffrn_orient_matrix_UB_12      0.0727347000
_diffrn_orient_matrix_UB_13      0.0268304000
_diffrn_orient_matrix_UB_21      -0.0426276000
_diffrn_orient_matrix_UB_22      -0.0135800000
_diffrn_orient_matrix_UB_23      -0.0691487000
_diffrn_orient_matrix_UB_31      -0.0827446000
_diffrn_orient_matrix_UB_32      -0.0542147000
_diffrn_orient_matrix_UB_33      0.0114154000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1597
_reflns_number_total             2068
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.006
_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)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O00A \\sim O007: within 3.52A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 3.52A
O00A \\sim O009: within 6.95A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 6.95A
O005 \\sim O004: within 2.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.8A
Uanis(O003) \\sim Ueq, Uanis(C00E) \\sim Ueq, Uanis(C00F) \\sim Ueq,
Uanis(O005) \\sim Ueq, Uanis(C00D) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O003) \\sim Ueq, Uanis(O005) \\sim Ueq, Uanis(C00D) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C00E) \\sim Ueq, Uanis(O00A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C00E) \\sim Ueq, Uanis(O00A) \\sim Ueq, Uanis(C00J) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C00H) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00F) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C00H) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00F) \\sim Ueq,
Uanis(O00C) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O004) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O00C(H00F,H00G)
3.b Rotating group:
 O003(H00A,H00B), O008(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Tb01 Tb 0.66737(10) 0.48885(9) 0.80178(8) 0.0132(3) Uani 1 1 d . . . . .
O002 O 1.0039(13) 0.4411(11) 1.1514(10) 0.012(2) Uani 1 1 d . . . . .
O003 O 0.4627(13) 0.3733(13) 0.5788(10) 0.016(2) Uani 1 1 d . U . . .
H00A H 0.366693 0.406339 0.539213 0.025 Uiso 1 1 d R U . . .
H00B H 0.423493 0.256525 0.548879 0.025 Uiso 1 1 d R U . . .
O004 O 0.4059(13) 0.3291(12) 0.8610(10) 0.014(2) Uani 1 1 d . U . . .
O005 O 0.7665(13) 0.3981(12) 0.9895(10) 0.011(2) Uani 1 1 d . U . . .
O006 O -0.1986(13) -0.3450(12) 0.6614(10) 0.010(2) Uani 1 1 d . . . . .
O007 O 0.2518(14) 0.0432(12) 0.6498(10) 0.015(2) Uani 1 1 d . U . . .
O008 O 0.4641(13) 0.6537(13) 0.8101(11) 0.020(3) Uani 1 1 d . . . . .
H00C H 0.361738 0.605501 0.839667 0.030 Uiso 1 1 d R U . . .
H00D H 0.423674 0.648858 0.723257 0.030 Uiso 1 1 d R U . . .
O009 O 0.2690(13) -0.2453(12) 0.3280(10) 0.015(2) Uani 1 1 d . U . . .
O00A O 0.2035(13) 0.2453(12) 0.9991(10) 0.014(2) Uani 1 1 d . U . . .
O00B O 0.3637(14) 0.0436(12) 0.4046(10) 0.017(3) Uani 1 1 d . . . . .
O00C O 0.5479(15) -0.0060(15) 0.8601(11) 0.024(3) Uani 1 1 d G U . . .
H00F H 0.436389 -0.077118 0.827188 0.035 Uiso 1 1 d G U . . .
H00G H 0.582547 0.029573 0.790296 0.035 Uiso 1 1 d G U . . .
C00D C 0.9316(19) 0.4534(18) 1.0428(15) 0.011(3) Uani 1 1 d . U . . .
C00E C 0.028(2) -0.0729(19) 0.7748(16) 0.015(4) Uani 1 1 d . U . . .
H00E H -0.018938 -0.059834 0.861293 0.018 Uiso 1 1 calc R U . . .
C00F C 0.271(2) 0.225(2) 0.8832(16) 0.017(4) Uani 1 1 d . U . . .
C00G C 0.173(2) 0.0546(19) 0.7672(15) 0.011(3) Uani 1 1 d . . . . .
C00H C -0.060(2) -0.2291(19) 0.6566(15) 0.014(3) Uani 1 1 d . U . . .
C00I C 0.0387(19) -0.2375(19) 0.5402(15) 0.011(3) Uani 1 1 d . . . . .
H00I H 0.000934 -0.341015 0.461176 0.013 Uiso 1 1 calc R U . . .
C00J C 0.282(2) -0.101(2) 0.4153(15) 0.012(3) Uani 1 1 d . U . . .
C00K C 0.180(2) -0.108(2) 0.5379(17) 0.019(4) Uani 1 1 d . 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
Tb01 O002 2.402(9) 2_767 ?
Tb01 O003 2.407(10) . ?
Tb01 O004 2.304(10) . ?
Tb01 O005 2.399(9) . ?
Tb01 O006 2.366(9) 1_665 ?
Tb01 O008 2.380(10) . ?
Tb01 O009 2.311(9) 2_656 ?
Tb01 O00A 2.428(10) 2_667 ?
O002 C00D 1.238(16) . ?
O003 H00A 0.9655 . ?
O003 H00B 0.9030 . ?
O004 C00F 1.239(17) . ?
O005 C00D 1.239(16) . ?
O006 C00H 1.243(16) . ?
O007 C00G 1.349(15) . ?
O007 C00K 1.374(18) . ?
O008 H00C 0.8899 . ?
O008 H00D 0.8909 . ?
O009 C00J 1.256(16) . ?
O00A C00F 1.289(16) . ?
O00B C00J 1.256(16) . ?
O00C H00F 0.8700 . ?
O00C H00G 0.8699 . ?
C00D C00D 1.59(3) 2_767 ?
C00E H00E 0.9500 . ?
C00E C00G 1.341(19) . ?
C00E C00H 1.44(2) . ?
C00F C00G 1.51(2) . ?
C00H C00I 1.429(19) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.313(19) . ?
C00J C00K 1.51(2) . ?

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
O002 Tb01 O003 129.5(3) 2_767 . ?
O002 Tb01 O00A 70.5(3) 2_767 2_667 ?
O003 Tb01 O00A 140.7(3) . 2_667 ?
O004 Tb01 O002 139.7(3) . 2_767 ?
O004 Tb01 O003 79.3(3) . . ?
O004 Tb01 O005 73.0(3) . . ?
O004 Tb01 O006 148.8(3) . 1_665 ?
O004 Tb01 O008 76.0(3) . . ?
O004 Tb01 O009 92.9(3) . 2_656 ?
O004 Tb01 O00A 106.3(3) . 2_667 ?
O005 Tb01 O002 67.3(3) . 2_767 ?
O005 Tb01 O003 140.3(3) . . ?
O005 Tb01 O00A 75.6(3) . 2_667 ?
O006 Tb01 O002 71.3(3) 1_665 2_767 ?
O006 Tb01 O003 73.7(3) 1_665 . ?
O006 Tb01 O005 138.2(3) 1_665 . ?
O006 Tb01 O008 80.7(3) 1_665 . ?
O006 Tb01 O00A 85.8(3) 1_665 2_667 ?
O008 Tb01 O002 134.5(3) . 2_767 ?
O008 Tb01 O003 71.5(3) . . ?
O008 Tb01 O005 126.2(3) . . ?
O008 Tb01 O00A 72.4(3) . 2_667 ?
O009 Tb01 O002 74.0(3) 2_656 2_767 ?
O009 Tb01 O003 73.6(3) 2_656 . ?
O009 Tb01 O005 79.8(3) 2_656 . ?
O009 Tb01 O006 94.2(3) 2_656 1_665 ?
O009 Tb01 O008 144.8(4) 2_656 . ?
O009 Tb01 O00A 142.4(3) 2_656 2_667 ?
C00D O002 Tb01 119.4(9) . 2_767 ?
Tb01 O003 H00A 134.0 . . ?
Tb01 O003 H00B 110.7 . . ?
H00A O003 H00B 106.3 . . ?
C00F O004 Tb01 171.7(10) . . ?
C00D O005 Tb01 119.5(9) . . ?
C00H O006 Tb01 143.9(10) . 1_445 ?
C00G O007 C00K 117.0(11) . . ?
Tb01 O008 H00C 110.1 . . ?
Tb01 O008 H00D 110.5 . . ?
H00C O008 H00D 103.5 . . ?
C00J O009 Tb01 163.4(10) . 2_656 ?
C00F O00A Tb01 120.8(9) . 2_667 ?
H00F O00C H00G 104.5 . . ?
O002 C00D O005 128.6(13) . . ?
O002 C00D C00D 115.9(16) . 2_767 ?
O005 C00D C00D 115.4(15) . 2_767 ?
C00G C00E H00E 118.7 . . ?
C00G C00E C00H 122.6(14) . . ?
C00H C00E H00E 118.7 . . ?
O004 C00F O00A 126.1(14) . . ?
O004 C00F C00G 119.1(13) . . ?
O00A C00F C00G 114.9(13) . . ?
O007 C00G C00F 111.2(12) . . ?
C00E C00G O007 122.2(14) . . ?
C00E C00G C00F 126.5(13) . . ?
O006 C00H C00E 122.9(13) . . ?
O006 C00H C00I 125.2(14) . . ?
C00I C00H C00E 111.8(13) . . ?
C00H C00I H00I 118.6 . . ?
C00K C00I C00H 122.7(15) . . ?
C00K C00I H00I 118.6 . . ?
O009 C00J C00K 115.3(13) . . ?
O00B C00J O009 125.6(13) . . ?
O00B C00J C00K 119.0(13) . . ?
O007 C00K C00J 110.7(13) . . ?
C00I C00K O007 123.2(14) . . ?
C00I C00K C00J 126.1(15) . . ?

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
Tb01 O002 C00D O005 167.4(12) 2_767 . . . ?
Tb01 O002 C00D C00D -10(2) 2_767 . . 2_767 ?
Tb01 O005 C00D O002 168.9(12) . . . . ?
Tb01 O005 C00D C00D -13(2) . . . 2_767 ?
Tb01 O006 C00H C00E -44(2) 1_445 . . . ?
Tb01 O006 C00H C00I 131.1(14) 1_445 . . . ?
Tb01 O009 C00J O00B 76(4) 2_656 . . . ?
Tb01 O009 C00J C00K -107(3) 2_656 . . . ?
Tb01 O00A C00F O004 2(2) 2_667 . . . ?
Tb01 O00A C00F C00G -178.5(9) 2_667 . . . ?
O004 C00F C00G O007 -1(2) . . . . ?
O004 C00F C00G C00E 178.9(14) . . . . ?
O006 C00H C00I C00K 176.8(15) . . . . ?
O009 C00J C00K O007 158.2(13) . . . . ?
O009 C00J C00K C00I -23(2) . . . . ?
O00A C00F C00G O007 179.9(12) . . . . ?
O00A C00F C00G C00E 0(2) . . . . ?
O00B C00J C00K O007 -24.9(19) . . . . ?
O00B C00J C00K C00I 154.0(15) . . . . ?
C00E C00H C00I C00K -7(2) . . . . ?
C00G O007 C00K C00I 1(2) . . . . ?
C00G O007 C00K C00J -179.9(12) . . . . ?
C00G C00E C00H O006 -177.4(14) . . . . ?
C00G C00E C00H C00I 7(2) . . . . ?
C00H C00E C00G O007 -2(2) . . . . ?
C00H C00E C00G C00F 177.9(14) . . . . ?
C00H C00I C00K O007 4(2) . . . . ?
C00H C00I C00K C00J -174.9(14) . . . . ?
C00K O007 C00G C00E -2(2) . . . . ?
C00K O007 C00G C00F 177.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_exptl_crystal_recrystallization_method ???????
_exptl_crystal_preparation       Luminescent
