# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CuBTC
_database_code_depnum_ccdc_archive 'CCDC 2143665'
loop_
_audit_author_name
_audit_author_address
'Tao Li'
;ShanghaiTech University
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Cu2BTC
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Cu2(BTC)(OH)(H2O)3
_chemical_formula_sum            'C9 H10 Cu2 O10'
_chemical_formula_weight         405.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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.
;

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

_cell_length_a                   3.4664(3)
_cell_length_b                   9.8407(8)
_cell_length_c                   17.1098(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.178(4)
_cell_angle_gamma                90
_cell_volume                     582.75(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2259
_cell_measurement_theta_min      4.493
_cell_measurement_theta_max      48.507

_exptl_crystal_description       'rod shaped crystal'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   0.6443
_exptl_transmission_factor_max   0.7423
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    5.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6347
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.1534
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.493
_diffrn_reflns_theta_max         47.231
_diffrn_reflns_theta_full        47.231
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1050
_reflns_number_gt                915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+5.7887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1050
_refine_ls_number_parameters     92
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu -0.5847(9) 0.5440(4) 0.2960(3) 0.0071(13) Uani 1 1 d . . . . .
Cu2 Cu -0.1322(7) 0.7576(3) 0.1740(2) 0.0059(13) Uani 1 1 d . . . . .
C1 C -0.098(7) 0.474(3) 0.1512(16) 0.000(2) Uiso 1 1 d . . . . .
C2 C 0.038(7) 0.351(3) 0.1027(15) 0.000(2) Uiso 1 1 d . . . . .
C3 C 0.208(8) 0.371(3) 0.0267(16) 0.000(2) Uiso 1 1 d . . . . .
H3 H 0.2381 0.4593 0.0062 0.001 Uiso 1 1 calc R U . . .
C4 C 0.062(7) -0.026(3) 0.1279(15) 0.000(2) Uiso 1 1 d . . . . .
C5 C 0.131(7) 0.112(2) 0.0940(16) 0.000(2) Uiso 1 1 d . . . . .
C6 C -0.005(8) 0.222(3) 0.1358(16) 0.000(2) Uiso 1 1 d . . . . .
H6 H -0.1215 0.2107 0.1843 0.001 Uiso 1 1 calc R U . . .
C7 C 0.294(7) 0.125(3) 0.0175(16) 0.000(2) Uiso 1 1 d . . . . .
H7 H 0.3768 0.0472 -0.0095 0.001 Uiso 1 1 calc R U . . .
C8 C 0.325(8) 0.255(3) -0.0155(16) 0.000(2) Uiso 1 1 d . . . . .
C9 C 0.519(7) 0.269(3) -0.0957(15) 0.000(2) Uiso 1 1 d . . . . .
O1 O 0.535(5) 0.3905(17) -0.1240(10) 0.004(5) Uiso 1 1 d . . . . .
O2 O -0.617(5) 0.3672(19) 0.3476(12) 0.015(5) Uiso 1 1 d . . . . .
O3 O -0.219(5) 0.4519(19) 0.2203(10) 0.006(5) Uiso 1 1 d . . . . .
O4 O -0.577(5) 0.7097(17) 0.2405(11) 0.004(5) Uiso 1 1 d . . . . .
O5 O -0.085(5) 0.590(2) 0.1162(11) 0.016(5) Uiso 1 1 d . . . . .
O6 O 0.172(5) -0.1336(17) 0.0920(10) 0.007(5) Uiso 1 1 d . . . . .
O7 O -0.126(5) -0.0432(16) 0.1935(10) 0.003(5) Uiso 1 1 d . . . . .
O8 O 0.667(5) 0.1690(17) -0.1286(10) 0.008(5) Uiso 1 1 d . . . . .
O9 O 0.041(11) 0.301(4) 0.480(2) 0.109(13) Uiso 1 1 d . . . . .
O10 O 0.576(7) 0.102(2) 0.3287(12) 0.039(7) Uani 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 O4 1.888(17) . ?
Cu1 O2 1.957(19) . ?
Cu1 O1 2.056(17) 2_365 ?
Cu1 O3 2.071(18) . ?
Cu2 O5 1.93(2) . ?
Cu2 O7 1.988(16) 1_565 ?
Cu2 O4 2.021(17) . ?
Cu2 O6 2.096(19) 1_565 ?
Cu2 O4 2.232(17) 1_655 ?
Cu2 C4 2.38(3) 1_565 ?
C1 O3 1.29(3) . ?
C1 O5 1.29(3) . ?
C1 C2 1.56(4) . ?
C2 C6 1.39(4) . ?
C2 C3 1.47(4) . ?
C3 C8 1.42(3) . ?
C3 H3 0.9500 . ?
C4 O6 1.29(3) . ?
C4 O7 1.34(3) . ?
C4 C5 1.51(4) . ?
C4 Cu2 2.38(3) 1_545 ?
C5 C6 1.40(4) . ?
C5 C7 1.46(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.40(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.57(4) . ?
C9 O8 1.26(3) . ?
C9 O1 1.29(3) . ?
O1 Cu1 2.056(17) 2_664 ?
O4 Cu2 2.232(17) 1_455 ?
O6 Cu2 2.096(19) 1_545 ?
O7 Cu2 1.988(16) 1_545 ?

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
O4 Cu1 O2 176.1(9) . . ?
O4 Cu1 O1 95.3(7) . 2_365 ?
O2 Cu1 O1 85.6(7) . 2_365 ?
O4 Cu1 O3 92.1(8) . . ?
O2 Cu1 O3 86.9(8) . . ?
O1 Cu1 O3 172.3(7) 2_365 . ?
O5 Cu2 O7 157.8(8) . 1_565 ?
O5 Cu2 O4 100.3(8) . . ?
O7 Cu2 O4 97.8(7) 1_565 . ?
O5 Cu2 O6 91.8(8) . 1_565 ?
O7 Cu2 O6 66.9(7) 1_565 1_565 ?
O4 Cu2 O6 157.5(7) . 1_565 ?
O5 Cu2 O4 89.2(7) . 1_655 ?
O7 Cu2 O4 97.0(6) 1_565 1_655 ?
O4 Cu2 O4 109.1(8) . 1_655 ?
O6 Cu2 O4 89.9(6) 1_565 1_655 ?
O5 Cu2 C4 123.9(9) . 1_565 ?
O7 Cu2 C4 34.3(8) 1_565 1_565 ?
O4 Cu2 C4 129.3(8) . 1_565 ?
O6 Cu2 C4 32.7(8) 1_565 1_565 ?
O4 Cu2 C4 96.1(8) 1_655 1_565 ?
O3 C1 O5 126(3) . . ?
O3 C1 C2 119(2) . . ?
O5 C1 C2 115(2) . . ?
C6 C2 C3 123(2) . . ?
C6 C2 C1 116(2) . . ?
C3 C2 C1 121(2) . . ?
C8 C3 C2 119(2) . . ?
C8 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
O6 C4 O7 118(2) . . ?
O6 C4 C5 120(2) . . ?
O7 C4 C5 122(2) . . ?
O6 C4 Cu2 61.5(13) . 1_545 ?
O7 C4 Cu2 56.7(12) . 1_545 ?
C5 C4 Cu2 172.4(18) . 1_545 ?
C6 C5 C7 123(2) . . ?
C6 C5 C4 116(2) . . ?
C7 C5 C4 120(2) . . ?
C5 C6 C2 117(2) . . ?
C5 C6 H6 121.7 . . ?
C2 C6 H6 121.7 . . ?
C8 C7 C5 119(2) . . ?
C8 C7 H7 120.5 . . ?
C5 C7 H7 120.5 . . ?
C7 C8 C3 119(2) . . ?
C7 C8 C9 119(2) . . ?
C3 C8 C9 122(2) . . ?
O8 C9 O1 122(2) . . ?
O8 C9 C8 122(2) . . ?
O1 C9 C8 116(2) . . ?
C9 O1 Cu1 125.6(15) . 2_664 ?
C1 O3 Cu1 137.7(18) . . ?
Cu1 O4 Cu2 121.1(9) . . ?
Cu1 O4 Cu2 113.7(8) . 1_455 ?
Cu2 O4 Cu2 109.1(8) . 1_455 ?
C1 O5 Cu2 120.8(17) . . ?
C4 O6 Cu2 85.7(15) . 1_545 ?
C4 O7 Cu2 89.0(15) . 1_545 ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.161


_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
