# 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 1919646'
loop_
_audit_author_name
_audit_author_address
NaCu-MOF
;CCDC
China
;
_audit_update_record             
;
2019-05-30 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            'C28 H32.50 Cu2 N4 Na0.50 O17.50'
_chemical_formula_weight         843.66

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'
N N 0.0311 0.0180 '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'
Na Na 0.1353 0.1239 '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                   15.7471(10)
_cell_length_b                   17.8249(10)
_cell_length_c                   11.4482(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.314(5)
_cell_angle_gamma                90.00
_cell_volume                     3199.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      4.5930
_cell_measurement_theta_max      73.4800

_exptl_crystal_description       block
_exptl_crystal_colour            'bule 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    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72667
_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            13453
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         73.65
_reflns_number_total             6297
_reflns_number_gt                4905
_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)+(0.1099P)²+3.8661P] 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         6297
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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 0.32086(4) 1.34596(3) -0.34538(5) 0.02629(19) Uani 1 1 d . . .
Cu2 Cu 0.35160(4) 1.15984(3) -0.38989(5) 0.02556(19) Uani 1 1 d . . .
C1 C -0.0979(3) 1.0629(3) -1.1188(4) 0.0333(9) Uani 1 1 d . . .
H1A H -0.0594 1.0275 -1.1414 0.040 Uiso 1 1 calc R . .
C2 C -0.0686(3) 1.1321(3) -1.0777(4) 0.0327(9) Uani 1 1 d . . .
H2A H -0.0106 1.1428 -1.0731 0.039 Uiso 1 1 calc R . .
C3 C -0.1256(3) 1.1856(2) -1.0434(4) 0.0303(9) Uani 1 1 d . . .
C4 C -0.2124(3) 1.1699(3) -1.0543(5) 0.0351(10) Uani 1 1 d . . .
H4A H -0.2511 1.2059 -1.0336 0.042 Uiso 1 1 calc R . .
C5 C -0.2412(3) 1.1006(3) -1.0961(4) 0.0330(9) Uani 1 1 d . . .
H5A H -0.2994 1.0906 -1.1038 0.040 Uiso 1 1 calc R . .
C6 C -0.1845(3) 1.0458(2) -1.1266(4) 0.0289(9) Uani 1 1 d . . .
C7 C -0.2133(3) 0.9683(2) -1.1615(4) 0.0315(9) Uani 1 1 d . . .
C8 C -0.1947(3) 1.4428(3) -0.9745(4) 0.0353(10) Uani 1 1 d . . .
H8A H -0.2043 1.4784 -0.9177 0.042 Uiso 1 1 calc R . .
C9 C -0.1534(3) 1.3762(3) -0.9414(4) 0.0362(10) Uani 1 1 d . . .
H9A H -0.1348 1.3679 -0.8630 0.043 Uiso 1 1 calc R . .
C10 C -0.1395(3) 1.3217(2) -1.0253(4) 0.0280(9) Uani 1 1 d . . .
C11 C -0.1717(3) 1.3344(3) -1.1419(4) 0.0319(9) Uani 1 1 d . . .
H11A H -0.1663 1.2974 -1.1980 0.038 Uiso 1 1 calc R . .
C12 C -0.2110(3) 1.4012(2) -1.1744(4) 0.0310(9) Uani 1 1 d . . .
H12A H -0.2305 1.4093 -1.2526 0.037 Uiso 1 1 calc R . .
C13 C -0.2220(3) 1.4569(2) -1.0912(4) 0.0292(9) Uani 1 1 d . . .
C14 C -0.2614(3) 1.5303(2) -1.1284(4) 0.0281(8) Uani 1 1 d . . .
C15 C 0.0469(3) 1.1966(3) -0.7347(4) 0.0349(10) Uani 1 1 d . . .
H15A H 0.0525 1.1573 -0.6811 0.042 Uiso 1 1 calc R . .
C16 C -0.0175(3) 1.1954(3) -0.8257(4) 0.0314(9) Uani 1 1 d . . .
H16A H -0.0545 1.1547 -0.8342 0.038 Uiso 1 1 calc R . .
C17 C -0.0268(3) 1.2549(2) -0.9046(4) 0.0293(9) Uani 1 1 d . . .
C18 C 0.0316(3) 1.3141(3) -0.8935(4) 0.0341(10) Uani 1 1 d . . .
H18A H 0.0266 1.3535 -0.9468 0.041 Uiso 1 1 calc R . .
C19 C 0.0964(3) 1.3145(3) -0.8040(4) 0.0324(9) Uani 1 1 d . . .
H19A H 0.1357 1.3536 -0.7977 0.039 Uiso 1 1 calc R . .
C20 C 0.1026(3) 1.2564(3) -0.7241(4) 0.0294(9) Uani 1 1 d . . .
C21 C 0.2116(3) 1.1974(3) -0.5813(4) 0.0298(9) Uani 1 1 d . . .
H21A H 0.2057 1.1485 -0.6094 0.036 Uiso 1 1 calc R . .
C22 C 0.1960(3) 1.3171(3) -0.5611(4) 0.0328(9) Uani 1 1 d . . .
H22A H 0.1770 1.3662 -0.5723 0.039 Uiso 1 1 calc R . .
C23 C 0.4169(3) 1.3261(3) -0.1408(4) 0.0325(9) Uani 1 1 d . . .
C24 C 0.4423(3) 1.2602(2) -0.2180(3) 0.0264(8) Uani 1 1 d . . .
C25 C 0.4487(3) 1.1894(3) -0.1423(4) 0.0332(10) Uani 1 1 d . . .
H25A H 0.4880 1.1990 -0.0736 0.040 Uiso 1 1 calc R . .
H25B H 0.3932 1.1794 -0.1154 0.040 Uiso 1 1 calc R . .
C26 C 0.4778(3) 1.1205(2) -0.2024(4) 0.0301(9) Uani 1 1 d . . .
C27 C 0.5290(3) 1.2756(3) -0.2652(4) 0.0330(9) Uani 1 1 d . . .
H27A H 0.5720 1.2781 -0.1989 0.040 Uiso 1 1 calc R . .
H27B H 0.5429 1.2330 -0.3127 0.040 Uiso 1 1 calc R . .
C28 C 0.5361(3) 1.3454(3) -0.3370(4) 0.0355(10) Uani 1 1 d . . .
N1 N -0.0952(2) 1.2553(2) -0.9951(4) 0.0344(8) Uani 1 1 d . . .
N2 N 0.1680(2) 1.2574(2) -0.6268(3) 0.0288(7) Uani 1 1 d . . .
N3 N 0.2540(2) 1.2947(2) -0.4790(3) 0.0297(8) Uani 1 1 d . . .
N4 N 0.2639(2) 1.2186(2) -0.4911(3) 0.0283(7) Uani 1 1 d . . .
O1 O -0.1751(2) 0.9315(2) -1.2301(3) 0.0465(9) Uani 1 1 d . . .
O2 O -0.2782(2) 0.94402(18) -1.1110(3) 0.0349(7) Uani 1 1 d . . .
O3 O -0.2575(2) 1.55296(18) -1.2310(3) 0.0375(7) Uani 1 1 d . . .
O4 O -0.2970(2) 1.56705(18) -1.0510(3) 0.0346(7) Uani 1 1 d . . .
O5 O 0.4494(3) 1.3316(2) -0.0385(3) 0.0490(9) Uani 1 1 d . . .
O6 O 0.3610(2) 1.37095(18) -0.1864(3) 0.0346(7) Uani 1 1 d . . .
O7 O 0.5346(2) 1.0805(2) -0.1526(3) 0.0393(8) Uani 1 1 d . . .
O8 O 0.4418(2) 1.10449(18) -0.3045(3) 0.0360(7) Uani 1 1 d . . .
O9 O 0.4774(2) 1.38552(19) -0.3745(3) 0.0409(8) Uani 1 1 d . . .
O10 O 0.6156(3) 1.3571(3) -0.3592(4) 0.0611(12) Uani 1 1 d . . .
O11 O 0.37736(19) 1.25288(15) -0.3120(2) 0.0277(6) Uani 1 1 d . . .
Na1 Na 0.5000 1.0000 0.0000 0.0401(6) Uani 1 2 d S . .
O1W O 0.3568(2) 1.0007(2) -0.0749(3) 0.0438(8) Uani 1 1 d . . .
O2W O -0.1131(3) 1.5204(3) -1.3503(5) 0.0791(15) Uani 1 1 d . . .
O3W O 0.3861(5) 1.5263(4) -0.1448(6) 0.106(2) Uani 1 1 d . . .
O4W O 0.0082(5) 1.0259(4) -0.6226(9) 0.134(3) Uani 1 1 d . . .
O5W O 0.4700(5) 1.4716(5) 0.0220(7) 0.124(3) Uani 1 1 d . . .
O6W O -0.3659(8) 1.3234(11) -0.9728(17) 0.308(11) Uani 1 1 d . . .
O7W O 0.5623(9) 1.4461(8) -0.1238(15) 0.124(6) Uani 0.50 1 d P . .


_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 O11 1.904(3) . ?
Cu1 O2 1.922(3) 2_553 ?
Cu1 O6 1.923(3) . ?
Cu1 N3 1.997(4) . ?
Cu2 O11 1.909(3) . ?
Cu2 O8 1.921(3) . ?
Cu2 O4 1.956(3) 2_543 ?
Cu2 N4 2.013(4) . ?
Cu2 O5 2.403(4) 4_585 ?
C1 C2 1.382(6) . ?
C1 C6 1.392(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.390(6) . ?
C3 N1 1.424(5) . ?
C4 C5 1.386(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.498(6) . ?
C7 O1 1.223(6) . ?
C7 O2 1.294(6) . ?
C8 C13 1.388(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.398(6) . ?
C10 N1 1.401(5) . ?
C10 C11 1.402(6) . ?
C11 C12 1.377(6) . ?
C12 C13 1.398(6) . ?
C13 C14 1.492(6) . ?
C14 O3 1.250(6) . ?
C14 O4 1.274(5) . ?
C15 C20 1.380(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.398(6) . ?
C17 N1 1.424(5) . ?
C18 C19 1.377(6) . ?
C19 C20 1.379(6) . ?
C20 N2 1.445(5) . ?
C21 N4 1.315(6) . ?
C21 N2 1.350(5) . ?
C22 N3 1.310(6) . ?
C22 N2 1.353(6) . ?
C23 O5 1.238(6) . ?
C23 O6 1.266(6) . ?
C23 C24 1.544(6) . ?
C24 O11 1.421(5) . ?
C24 C25 1.529(6) . ?
C24 C27 1.539(6) . ?
C25 C26 1.500(6) . ?
C26 O7 1.241(5) . ?
C26 O8 1.283(6) . ?
C27 C28 1.500(6) . ?
C28 O9 1.215(6) . ?
C28 O10 1.318(6) . ?
N3 N4 1.374(5) . ?
O2 Cu1 1.922(3) 2_543 ?
O4 Cu2 1.956(3) 2_553 ?
O5 Cu2 2.403(4) 4_586 ?
O7 Na1 2.363(3) . ?
O9 Na1 2.540(3) 2_654 ?
Na1 O1W 2.336(4) 3_675 ?
Na1 O1W 2.336(4) . ?
Na1 O7 2.363(3) 3_675 ?
Na1 O9 2.540(3) 2_644 ?
Na1 O9 2.540(3) 4_586 ?
O5W O5W 1.503(16) 3_685 ?

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
O11 Cu1 O2 171.86(14) . 2_553 ?
O11 Cu1 O6 84.56(13) . . ?
O2 Cu1 O6 96.42(14) 2_553 . ?
O11 Cu1 N3 87.63(14) . . ?
O2 Cu1 N3 94.02(15) 2_553 . ?
O6 Cu1 N3 159.26(16) . . ?
O11 Cu2 O8 95.36(13) . . ?
O11 Cu2 O4 164.60(14) . 2_543 ?
O8 Cu2 O4 91.27(14) . 2_543 ?
O11 Cu2 N4 85.50(13) . . ?
O8 Cu2 N4 174.87(15) . . ?
O4 Cu2 N4 89.13(14) 2_543 . ?
O11 Cu2 O5 98.81(13) . 4_585 ?
O8 Cu2 O5 84.30(14) . 4_585 ?
O4 Cu2 O5 95.65(14) 2_543 4_585 ?
N4 Cu2 O5 90.57(14) . 4_585 ?
C2 C1 C6 120.8(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 N1 120.2(4) . . ?
C2 C3 N1 120.4(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 121.1(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 122.0(4) . . ?
C1 C6 C7 119.4(4) . . ?
O1 C7 O2 124.4(4) . . ?
O1 C7 C6 120.7(4) . . ?
O2 C7 C6 114.9(4) . . ?
C13 C8 C9 120.8(4) . . ?
C8 C9 C10 120.4(4) . . ?
C9 C10 N1 121.6(4) . . ?
C9 C10 C11 118.4(4) . . ?
N1 C10 C11 120.0(4) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 120.7(4) . . ?
C8 C13 C12 118.7(4) . . ?
C8 C13 C14 121.1(4) . . ?
C12 C13 C14 120.2(4) . . ?
O3 C14 O4 123.4(4) . . ?
O3 C14 C13 119.8(4) . . ?
O4 C14 C13 116.8(4) . . ?
C20 C15 C16 119.6(4) . . ?
C15 C16 C17 120.2(4) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 N1 120.2(4) . . ?
C18 C17 N1 120.7(4) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 119.4(4) . . ?
C19 C20 C15 121.0(4) . . ?
C19 C20 N2 120.3(4) . . ?
C15 C20 N2 118.6(4) . . ?
N4 C21 N2 109.5(4) . . ?
N3 C22 N2 109.2(4) . . ?
O5 C23 O6 123.4(4) . . ?
O5 C23 C24 119.7(4) . . ?
O6 C23 C24 116.9(4) . . ?
O11 C24 C25 111.0(3) . . ?
O11 C24 C27 110.5(3) . . ?
C25 C24 C27 109.4(4) . . ?
O11 C24 C23 107.2(3) . . ?
C25 C24 C23 108.1(3) . . ?
C27 C24 C23 110.5(4) . . ?
C26 C25 C24 115.0(3) . . ?
O7 C26 O8 122.0(4) . . ?
O7 C26 C25 119.9(4) . . ?
O8 C26 C25 118.2(4) . . ?
C28 C27 C24 117.0(4) . . ?
O9 C28 O10 122.9(5) . . ?
O9 C28 C27 126.1(4) . . ?
O10 C28 C27 110.9(4) . . ?
C10 N1 C3 119.9(4) . . ?
C10 N1 C17 120.7(4) . . ?
C3 N1 C17 118.8(4) . . ?
C21 N2 C22 106.3(3) . . ?
C21 N2 C20 126.1(4) . . ?
C22 N2 C20 127.6(4) . . ?
C22 N3 N4 107.9(4) . . ?
C22 N3 Cu1 133.9(3) . . ?
N4 N3 Cu1 118.1(3) . . ?
C21 N4 N3 107.1(3) . . ?
C21 N4 Cu2 130.4(3) . . ?
N3 N4 Cu2 122.3(3) . . ?
C7 O2 Cu1 117.3(3) . 2_543 ?
C14 O4 Cu2 113.7(3) . 2_553 ?
C23 O5 Cu2 116.0(3) . 4_586 ?
C23 O6 Cu1 113.5(3) . . ?
C26 O7 Na1 118.9(3) . . ?
C26 O8 Cu2 126.3(3) . . ?
C28 O9 Na1 122.1(3) . 2_654 ?
C24 O11 Cu1 111.2(2) . . ?
C24 O11 Cu2 122.7(2) . . ?
Cu1 O11 Cu2 126.02(16) . . ?
O1W Na1 O1W 180.0 3_675 . ?
O1W Na1 O7 89.66(12) 3_675 . ?
O1W Na1 O7 90.34(12) . . ?
O1W Na1 O7 90.33(12) 3_675 3_675 ?
O1W Na1 O7 89.66(12) . 3_675 ?
O7 Na1 O7 180.0 . 3_675 ?
O1W Na1 O9 91.26(12) 3_675 2_644 ?
O1W Na1 O9 88.74(12) . 2_644 ?
O7 Na1 O9 90.89(12) . 2_644 ?
O7 Na1 O9 89.11(12) 3_675 2_644 ?
O1W Na1 O9 88.74(12) 3_675 4_586 ?
O1W Na1 O9 91.26(12) . 4_586 ?
O7 Na1 O9 89.11(12) . 4_586 ?
O7 Na1 O9 90.89(12) 3_675 4_586 ?
O9 Na1 O9 180.0 2_644 4_586 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        73.65
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.178
