# Electronic Supplementary Material (ESI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cu-MOF-1
_database_code_depnum_ccdc_archive 'CCDC 2059061'
loop_
_audit_author_name
_audit_author_address
'Junwei Ye'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Cu2 O9'
_chemical_formula_weight         351.20

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7458(11)
_cell_length_b                   9.7267(7)
_cell_length_c                   14.4954(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.468(3)
_cell_angle_gamma                90.00
_cell_volume                     1937.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6447
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      31.51

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    4.429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_T_max  0.6657
_exptl_absorpt_process_details   'Higashi (1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 'Bruker SMART CCD area'
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            67223
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         31.51
_reflns_number_total             6447
_reflns_number_gt                6008
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0633P)²+12.6345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6447
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96918(3) 0.16882(4) 0.35958(2) 0.00896(9) Uani 1 1 d . . .
Cu2 Cu 0.84795(2) 0.23990(4) 0.16586(2) 0.00549(8) Uani 1 1 d . . .
Cu3 Cu 0.65157(3) 0.75263(4) 0.33906(2) 0.00532(8) Uani 1 1 d . . .
Cu4 Cu 0.56752(3) 0.62190(4) 0.15259(2) 0.01176(10) Uani 1 1 d . . .
O1 O 0.89632(18) 0.2023(3) 0.46882(15) 0.0130(4) Uani 1 1 d . . .
O2 O 0.78215(16) 0.3050(2) 0.54966(14) 0.0092(4) Uani 1 1 d . . .
O3 O 1.05858(17) 0.5954(3) 0.35561(17) 0.0151(5) Uani 1 1 d . . .
O4 O 0.94713(17) 0.6184(3) 0.24035(15) 0.0123(4) Uani 1 1 d . . .
O5 O 0.72536(17) 0.5700(2) 0.26414(15) 0.0116(4) Uani 1 1 d . . .
O6 O 0.78020(16) 0.4139(2) 0.16666(14) 0.0078(4) Uani 1 1 d . . .
O7 O 0.90390(15) 0.3041(2) 0.28276(14) 0.0059(3) Uani 1 1 d . . .
O8 O 0.72294(16) 0.9232(2) 0.32501(14) 0.0089(4) Uani 1 1 d . . .
O9 O 0.73454(19) 1.1009(2) 0.22905(16) 0.0145(4) Uani 1 1 d . . .
O10 O 0.51129(19) 1.0499(3) 0.25065(16) 0.0170(5) Uani 1 1 d . . .
O11 O 0.4587(2) 1.1466(3) 0.11919(16) 0.0186(5) Uani 1 1 d . . .
O12 O 0.72290(16) 0.7966(2) -0.04823(14) 0.0091(4) Uani 1 1 d . . .
O13 O 0.63113(18) 0.6658(2) 0.03951(15) 0.0123(4) Uani 1 1 d . . .
O14 O 0.59854(15) 0.7921(2) 0.21664(14) 0.0063(3) Uani 1 1 d . . .
O15 O 1.08282(18) 0.1095(3) 0.44217(16) 0.0124(4) Uani 1 1 d . . .
O16 O 0.91635(19) -0.0610(3) 0.36513(18) 0.0141(4) Uani 1 1 d . . .
O17 O 0.58876(18) 0.4138(3) 0.11664(17) 0.0133(4) Uani 1 1 d . . .
O18 O 0.42486(19) 0.6234(3) 0.07485(18) 0.0162(5) Uani 1 1 d . . .
C1 C 0.8190(2) 0.2752(3) 0.47382(19) 0.0073(5) Uani 1 1 d . . .
C2 C 0.7685(2) 0.3322(3) 0.38824(19) 0.0074(5) Uani 1 1 d . . .
H2A H 0.7188 0.4000 0.4065 0.009 Uiso 1 1 calc R . .
H2B H 0.7348 0.2566 0.3547 0.009 Uiso 1 1 calc R . .
C3 C 0.84116(19) 0.4019(3) 0.32373(18) 0.0048(4) Uani 1 1 d . . .
C4 C 0.9010(2) 0.5088(3) 0.37862(19) 0.0074(4) Uani 1 1 d . . .
H4A H 0.8565 0.5785 0.4039 0.009 Uiso 1 1 calc R . .
H4B H 0.9348 0.4628 0.4312 0.009 Uiso 1 1 calc R . .
C5 C 0.9750(2) 0.5795(3) 0.32060(19) 0.0078(5) Uani 1 1 d . . .
C6 C 0.7784(2) 0.4718(3) 0.24760(18) 0.0066(4) Uani 1 1 d . . .
C7 C 0.7067(2) 0.9835(3) 0.24640(19) 0.0071(5) Uani 1 1 d . . .
C8 C 0.6533(2) 0.8966(3) 0.17234(18) 0.0056(4) Uani 1 1 d . . .
C9 C 0.5865(2) 0.9865(3) 0.11150(19) 0.0079(5) Uani 1 1 d . . .
H9A H 0.6270 1.0513 0.0764 0.009 Uiso 1 1 calc R . .
H9B H 0.5512 0.9271 0.0664 0.009 Uiso 1 1 calc R . .
C10 C 0.5134(2) 1.0674(3) 0.16533(19) 0.0080(5) Uani 1 1 d . . .
C11 C 0.7355(2) 0.8342(3) 0.11373(19) 0.0071(4) Uani 1 1 d . . .
H11A H 0.7794 0.9085 0.0936 0.009 Uiso 1 1 calc R . .
H11B H 0.7743 0.7689 0.1520 0.009 Uiso 1 1 calc R . .
C12 C 0.6938(2) 0.7603(3) 0.03008(19) 0.0077(5) Uani 1 1 d . . .
H15A H 1.118(4) 0.067(6) 0.424(3) 0.014(12) Uiso 1 1 d . . .
H15B H 1.079(4) 0.097(5) 0.502(4) 0.019(12) Uiso 1 1 d . . .
H18B H 0.423(5) 0.619(7) 0.017(5) 0.040(18) Uiso 1 1 d . . .
H18A H 0.393(6) 0.575(9) 0.093(6) 0.06(3) Uiso 1 1 d . . .
H17B H 0.552(4) 0.369(6) 0.144(4) 0.017(12) Uiso 1 1 d . . .
H17A H 0.639(5) 0.398(7) 0.131(5) 0.040(18) Uiso 1 1 d . . .
H16A H 0.932(5) -0.114(7) 0.340(4) 0.030(17) Uiso 1 1 d . . .
H16B H 0.856(4) -0.063(6) 0.353(4) 0.027(14) Uiso 1 1 d . . .


_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
Cu1 O1 1.923(2) . ?
Cu1 O7 1.930(2) . ?
Cu1 O4 1.936(2) 2_745 ?
Cu1 O15 2.028(2) . ?
Cu1 O16 2.352(3) . ?
Cu2 O6 1.932(2) . ?
Cu2 O3 1.935(2) 2_745 ?
Cu2 O2 1.941(2) 4_565 ?
Cu2 O7 1.946(2) . ?
Cu2 O9 2.274(2) 1_545 ?
Cu3 O14 1.939(2) . ?
Cu3 O8 1.941(2) . ?
Cu3 O11 1.943(2) 2_645 ?
Cu3 O12 1.944(2) 4_576 ?
Cu3 O5 2.328(2) . ?
Cu4 O13 1.925(2) . ?
Cu4 O10 1.926(2) 2_645 ?
Cu4 O14 1.940(2) . ?
Cu4 O17 2.112(3) . ?
Cu4 O18 2.237(3) . ?
O1 C1 1.282(4) . ?
O2 C1 1.256(3) . ?
O2 Cu2 1.941(2) 4_566 ?
O3 C5 1.254(3) . ?
O3 Cu2 1.935(2) 2_755 ?
O4 C5 1.272(4) . ?
O4 Cu1 1.936(2) 2_755 ?
O5 C6 1.230(3) . ?
O6 C6 1.302(3) . ?
O7 C3 1.424(3) . ?
O8 C7 1.296(3) . ?
O9 C7 1.233(4) . ?
O9 Cu2 2.274(2) 1_565 ?
O10 C10 1.249(3) . ?
O10 Cu4 1.926(2) 2_655 ?
O11 C10 1.258(4) . ?
O11 Cu3 1.943(2) 2_655 ?
O12 C12 1.263(3) . ?
O12 Cu3 1.944(2) 4_575 ?
O13 C12 1.270(4) . ?
O14 C8 1.428(3) . ?
O15 H15A 0.69(5) . ?
O15 H15B 0.88(5) . ?
O16 H16A 0.67(6) . ?
O16 H16B 0.85(6) . ?
O17 H17B 0.78(6) . ?
O17 H17A 0.73(7) . ?
O18 H18B 0.83(7) . ?
O18 H18A 0.70(9) . ?
C1 C2 1.511(4) . ?
C2 C3 1.543(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.536(4) . ?
C3 C6 1.541(4) . ?
C4 C5 1.502(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 C8 1.538(4) . ?
C8 C9 1.531(4) . ?
C8 C11 1.554(4) . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

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 Cu1 O7 96.63(9) . . ?
O1 Cu1 O4 172.35(10) . 2_745 ?
O7 Cu1 O4 90.99(9) . 2_745 ?
O1 Cu1 O15 88.38(10) . . ?
O7 Cu1 O15 150.99(10) . . ?
O4 Cu1 O15 84.61(10) 2_745 . ?
O1 Cu1 O16 88.00(10) . . ?
O7 Cu1 O16 121.88(9) . . ?
O4 Cu1 O16 88.55(10) 2_745 . ?
O15 Cu1 O16 86.73(9) . . ?
O6 Cu2 O3 163.65(11) . 2_745 ?
O6 Cu2 O2 89.34(9) . 4_565 ?
O3 Cu2 O2 89.63(10) 2_745 4_565 ?
O6 Cu2 O7 83.88(9) . . ?
O3 Cu2 O7 97.12(9) 2_745 . ?
O2 Cu2 O7 173.17(9) 4_565 . ?
O6 Cu2 O9 100.54(10) . 1_545 ?
O3 Cu2 O9 95.61(11) 2_745 1_545 ?
O2 Cu2 O9 84.65(9) 4_565 1_545 ?
O7 Cu2 O9 95.72(9) . 1_545 ?
O14 Cu3 O8 85.07(9) . . ?
O14 Cu3 O11 96.44(10) . 2_645 ?
O8 Cu3 O11 152.50(11) . 2_645 ?
O14 Cu3 O12 170.94(9) . 4_576 ?
O8 Cu3 O12 93.06(9) . 4_576 ?
O11 Cu3 O12 89.32(10) 2_645 4_576 ?
O14 Cu3 O5 83.23(8) . . ?
O8 Cu3 O5 112.08(9) . . ?
O11 Cu3 O5 95.34(11) 2_645 . ?
O12 Cu3 O5 89.29(9) 4_576 . ?
O13 Cu4 O10 167.65(10) . 2_645 ?
O13 Cu4 O14 96.84(9) . . ?
O10 Cu4 O14 94.73(10) 2_645 . ?
O13 Cu4 O17 86.21(10) . . ?
O10 Cu4 O17 85.14(11) 2_645 . ?
O14 Cu4 O17 154.91(9) . . ?
O13 Cu4 O18 88.91(10) . . ?
O10 Cu4 O18 82.35(11) 2_645 . ?
O14 Cu4 O18 114.51(10) . . ?
O17 Cu4 O18 90.38(10) . . ?
C1 O1 Cu1 126.20(19) . . ?
C1 O2 Cu2 121.2(2) . 4_566 ?
C5 O3 Cu2 129.0(2) . 2_755 ?
C5 O4 Cu1 126.1(2) . 2_755 ?
C6 O5 Cu3 162.1(2) . . ?
C6 O6 Cu2 113.83(18) . . ?
C3 O7 Cu1 119.50(16) . . ?
C3 O7 Cu2 110.33(16) . . ?
Cu1 O7 Cu2 116.82(10) . . ?
C7 O8 Cu3 113.77(18) . . ?
C7 O9 Cu2 148.5(2) . 1_565 ?
C10 O10 Cu4 134.4(2) . 2_655 ?
C10 O11 Cu3 128.4(2) . 2_655 ?
C12 O12 Cu3 121.5(2) . 4_575 ?
C12 O13 Cu4 125.20(19) . . ?
C8 O14 Cu3 111.24(16) . . ?
C8 O14 Cu4 120.29(16) . . ?
Cu3 O14 Cu4 110.00(10) . . ?
Cu1 O15 H15A 119(4) . . ?
Cu1 O15 H15B 124(3) . . ?
H15A O15 H15B 110(5) . . ?
Cu1 O16 H16A 127(5) . . ?
Cu1 O16 H16B 108(4) . . ?
H16A O16 H16B 102(6) . . ?
Cu4 O17 H17B 108(4) . . ?
Cu4 O17 H17A 105(5) . . ?
H17B O17 H17A 110(6) . . ?
Cu4 O18 H18B 120(5) . . ?
Cu4 O18 H18A 111(7) . . ?
H18B O18 H18A 110(8) . . ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 121.4(2) . . ?
C1 C2 C3 111.6(2) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O7 C3 C4 110.3(2) . . ?
O7 C3 C6 109.2(2) . . ?
C4 C3 C6 110.8(2) . . ?
O7 C3 C2 111.6(2) . . ?
C4 C3 C2 109.3(2) . . ?
C6 C3 C2 105.6(2) . . ?
C5 C4 C3 112.4(2) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
O3 C5 O4 125.8(3) . . ?
O3 C5 C4 117.1(3) . . ?
O4 C5 C4 117.1(2) . . ?
O5 C6 O6 122.4(3) . . ?
O5 C6 C3 121.8(2) . . ?
O6 C6 C3 115.6(2) . . ?
O9 C7 O8 123.5(3) . . ?
O9 C7 C8 120.8(3) . . ?
O8 C7 C8 115.7(2) . . ?
O14 C8 C9 110.5(2) . . ?
O14 C8 C7 109.0(2) . . ?
C9 C8 C7 110.9(2) . . ?
O14 C8 C11 111.5(2) . . ?
C9 C8 C11 110.0(2) . . ?
C7 C8 C11 104.8(2) . . ?
C10 C9 C8 113.4(2) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O10 C10 O11 125.5(3) . . ?
O10 C10 C9 118.3(3) . . ?
O11 C10 C9 116.2(2) . . ?
C12 C11 C8 111.0(2) . . ?
C12 C11 H11A 109.4 . . ?
C8 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O12 C12 O13 122.0(3) . . ?
O12 C12 C11 117.8(3) . . ?
O13 C12 C11 120.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         5.694
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.187
