# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1921003'
loop_
_audit_author_name
_audit_author_address
Cu-MOF
;CCDC
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-23 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   6.91480(10)
_cell_length_b                   9.7402(2)
_cell_length_c                   14.5052(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.353(2)
_cell_angle_gamma                90.00
_cell_volume                     976.68(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2855
_cell_measurement_theta_min      4.5180
_cell_measurement_theta_max      73.3140

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    5.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3717
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.47
_diffrn_reflns_theta_max         73.43
_reflns_number_total             1918
_reflns_number_gt                1833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0421P)²+3.9359P] 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     SHELXL
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1918
_refine_ls_number_parameters     155
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_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 0.80269(8) 0.74830(5) 0.83783(4) 0.0147(2) Uani 1 1 d . . .
Cu2 Cu 0.58884(12) 0.65237(8) 0.64669(4) 0.0393(3) Uani 1 1 d . . .
O1 O -0.0176(6) 0.5839(4) 0.7673(2) 0.0371(9) Uani 1 1 d . . .
O2 O 0.0544(4) 0.4180(3) 0.67092(19) 0.0218(6) Uani 1 1 d . . .
O3 O 0.0608(4) 0.2981(3) 1.04744(18) 0.0192(6) Uani 1 1 d . . .
O4 O 0.2676(5) 0.1849(4) 0.9630(2) 0.0343(8) Uani 1 1 d . . .
O5 O 0.6007(5) 0.6217(4) 0.8714(3) 0.0443(10) Uani 1 1 d . . .
O6 O 0.4233(6) 0.5949(5) 0.7438(2) 0.0506(12) Uani 1 1 d . . .
O7 O 0.3057(4) 0.3022(3) 0.78185(17) 0.0142(5) Uani 1 1 d . . .
C1 C 0.1868(5) 0.4012(4) 0.8250(2) 0.0124(7) Uani 1 1 d . . .
C2 C 0.0681(6) 0.4776(4) 0.7501(3) 0.0171(8) Uani 1 1 d . . .
C3 C 0.0348(5) 0.3326(4) 0.8863(2) 0.0153(7) Uani 1 1 d . . .
H3A H -0.0579 0.4011 0.9054 0.018 Uiso 1 1 calc R . .
H3B H -0.0347 0.2633 0.8508 0.018 Uiso 1 1 calc R . .
C4 C 0.1269(6) 0.2669(4) 0.9707(3) 0.0162(8) Uani 1 1 d . . .
C5 C 0.3102(6) 0.5010(4) 0.8827(3) 0.0181(8) Uani 1 1 d . . .
H5A H 0.2257 0.5668 0.9117 0.022 Uiso 1 1 calc R . .
H5B H 0.3771 0.4501 0.9313 0.022 Uiso 1 1 calc R . .
C6 C 0.4569(6) 0.5776(4) 0.8276(3) 0.0188(8) Uani 1 1 d . . .
O1W O 0.6669(5) 0.4257(4) 0.6298(3) 0.0370(8) Uani 1 1 d D . .
H1WA H 0.7780 0.4160 0.6358 0.056 Uiso 1 1 d RD . .
H1WB H 0.6278 0.3800 0.6627 0.056 Uiso 1 1 d RD . .
O2W O 0.3434(5) 0.6156(4) 0.5628(2) 0.0342(8) Uani 1 1 d D . .
H2WA H 0.3418 0.6159 0.5014 0.051 Uiso 1 1 d RD . .
H2WB H 0.2907 0.5544 0.5788 0.051 Uiso 1 1 d RD . .

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
Cu1 0.0163(3) 0.0166(3) 0.0113(3) 0.0030(2) -0.0008(2) -0.0035(2)
Cu2 0.0588(5) 0.0440(5) 0.0156(4) -0.0110(3) 0.0141(3) -0.0371(4)
O1 0.065(2) 0.0289(18) 0.0181(15) 0.0005(13) 0.0049(15) 0.0298(17)
O2 0.0293(15) 0.0226(15) 0.0133(13) -0.0032(11) -0.0055(11) 0.0101(12)
O3 0.0211(13) 0.0253(15) 0.0114(13) 0.0008(11) 0.0020(10) 0.0029(11)
O4 0.049(2) 0.0386(19) 0.0156(14) 0.0086(13) 0.0105(13) 0.0270(16)
O5 0.0348(18) 0.063(3) 0.0350(19) 0.0235(18) -0.0114(15) -0.0319(18)
O6 0.061(2) 0.076(3) 0.0151(16) -0.0030(17) 0.0056(15) -0.052(2)
O7 0.0168(12) 0.0142(13) 0.0117(12) -0.0014(10) 0.0020(9) 0.0026(10)
C1 0.0151(16) 0.0114(16) 0.0107(16) -0.0009(13) 0.0007(13) 0.0001(13)
C2 0.0217(18) 0.0171(19) 0.0127(17) 0.0031(14) 0.0043(14) 0.0033(15)
C3 0.0157(17) 0.0179(18) 0.0122(17) 0.0010(14) 0.0011(13) -0.0017(14)
C4 0.0198(18) 0.0157(18) 0.0131(18) 0.0024(14) 0.0021(14) -0.0013(14)
C5 0.0212(18) 0.0189(19) 0.0142(17) -0.0047(15) 0.0034(14) -0.0086(15)
C6 0.0213(19) 0.0157(18) 0.0196(19) -0.0030(15) 0.0055(15) -0.0040(15)
O1W 0.0303(17) 0.0347(19) 0.046(2) 0.0037(16) -0.0087(15) 0.0004(14)
O2W 0.0292(16) 0.046(2) 0.0272(16) 0.0023(15) -0.0041(13) -0.0042(15)

_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 O2 1.932(3) 2_656 ?
Cu1 O5 1.934(3) . ?
Cu1 O7 1.947(3) 2_656 ?
Cu1 O3 1.947(3) 3_667 ?
Cu1 O1 2.284(3) 1_655 ?
Cu2 O6 1.919(3) . ?
Cu2 O4 1.922(3) 2_656 ?
Cu2 O7 1.923(3) 2_656 ?
Cu2 O2W 2.095(3) . ?
Cu2 O1W 2.287(4) . ?
O1 C2 1.221(5) . ?
O1 Cu1 2.284(3) 1_455 ?
O2 C2 1.288(5) . ?
O2 Cu1 1.932(3) 2_646 ?
O3 C4 1.250(5) . ?
O3 Cu1 1.947(3) 3_667 ?
O4 C4 1.266(5) . ?
O4 Cu2 1.922(3) 2_646 ?
O5 C6 1.244(5) . ?
O6 C6 1.244(5) . ?
O7 C1 1.422(4) . ?
O7 Cu2 1.923(3) 2_646 ?
O7 Cu1 1.947(3) 2_646 ?
C1 C5 1.530(5) . ?
C1 C2 1.539(5) . ?
C1 C3 1.545(5) . ?
C3 C4 1.509(5) . ?
C5 C6 1.504(5) . ?

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
O2 Cu1 O5 159.35(18) 2_656 . ?
O2 Cu1 O7 84.11(11) 2_656 2_656 ?
O5 Cu1 O7 97.55(13) . 2_656 ?
O2 Cu1 O3 90.93(12) 2_656 3_667 ?
O5 Cu1 O3 88.58(13) . 3_667 ?
O7 Cu1 O3 173.48(11) 2_656 3_667 ?
O2 Cu1 O1 106.61(14) 2_656 1_655 ?
O5 Cu1 O1 94.01(18) . 1_655 ?
O7 Cu1 O1 89.50(11) 2_656 1_655 ?
O3 Cu1 O1 87.85(12) 3_667 1_655 ?
O6 Cu2 O4 169.90(14) . 2_656 ?
O6 Cu2 O7 92.92(13) . 2_656 ?
O4 Cu2 O7 97.15(12) 2_656 2_656 ?
O6 Cu2 O2W 83.53(15) . . ?
O4 Cu2 O2W 88.54(14) 2_656 . ?
O7 Cu2 O2W 137.24(14) 2_656 . ?
O6 Cu2 O1W 86.77(18) . . ?
O4 Cu2 O1W 86.71(15) 2_656 . ?
O7 Cu2 O1W 134.62(12) 2_656 . ?
O2W Cu2 O1W 87.87(14) . . ?
C2 O1 Cu1 163.2(3) . 1_455 ?
C2 O2 Cu1 114.7(2) . 2_646 ?
C4 O3 Cu1 121.6(3) . 3_667 ?
C4 O4 Cu2 126.2(3) . 2_646 ?
C6 O5 Cu1 131.7(3) . . ?
C6 O6 Cu2 131.0(3) . . ?
C1 O7 Cu2 119.6(2) . 2_646 ?
C1 O7 Cu1 111.2(2) . 2_646 ?
Cu2 O7 Cu1 114.15(13) 2_646 2_646 ?
O7 C1 C5 110.6(3) . . ?
O7 C1 C2 108.8(3) . . ?
C5 C1 C2 111.2(3) . . ?
O7 C1 C3 111.6(3) . . ?
C5 C1 C3 109.7(3) . . ?
C2 C1 C3 104.9(3) . . ?
O1 C2 O2 122.6(4) . . ?
O1 C2 C1 121.3(3) . . ?
O2 C2 C1 116.0(3) . . ?
C4 C3 C1 111.8(3) . . ?
O3 C4 O4 122.0(4) . . ?
O3 C4 C3 117.6(3) . . ?
O4 C4 C3 120.4(3) . . ?
C6 C5 C1 113.5(3) . . ?
O5 C6 O6 125.5(4) . . ?
O5 C6 C5 116.2(4) . . ?
O6 C6 C5 118.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        73.43
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.446
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.114
