# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ska-mof-1-cu
_database_code_depnum_ccdc_archive 'CCDC 2369860'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H7 Cu N O6'
_chemical_formula_sum            'C7 H7 Cu N O6'
_chemical_formula_weight         264.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
_chemical_oxdiff_usercomment     'blue block'
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'
Cu Cu -1.9646 0.5888 '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'

_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                   4.6917(3)
_cell_length_b                   8.9149(5)
_cell_length_c                   10.3084(5)
_cell_angle_alpha                80.248(4)
_cell_angle_beta                 85.172(4)
_cell_angle_gamma                83.783(4)
_cell_volume                     421.48(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.5590
_cell_measurement_theta_min      4.3650
_shelx_estimated_absorpt_T_max   0.459
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7212
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.851
_diffrn_reflns_theta_min         4.362
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -1.00   0.50    0.10    --  -38.50 119.00 -13.00  164
  2  ω   -107.00 -23.00   0.50    0.10    --  -38.50 157.00 141.00  168
  3  ω   -102.00 -55.00   0.50    0.10    --  -38.50-157.00 106.00   94
  4  ω     45.00 118.00   0.50    0.10    --   49.56-157.00 106.00  146
  5  ω     23.00  94.00   0.50    0.10    --   49.56-119.00 -98.00  142
  6  ω     48.00 110.00   0.50    0.28    --  111.00-119.00 -98.00  124
  7  ω     77.00 161.00   0.50    0.28    --  111.00 157.00 141.00  168
  8  ω     47.00 134.00   0.50    0.28    --  111.00-157.00 106.00  174
  9  ω    100.00 175.00   0.50    0.28    --  111.00 119.00 -13.00  150
 10  ω   -101.00 -21.00   0.50    0.10    --  -38.50 -68.00 -98.19  160
 11  ω    -62.00  26.00   0.50    0.10    --  -38.50  77.00  30.00  176
 12  ω     46.00 116.00   0.50    0.10    --   49.56  37.00 150.00  140
 13  ω     46.00 116.00   0.50    0.10    --   49.56  37.00 -60.00  140
 14  ω     38.00 113.00   0.50    0.10    --   49.56  57.00-120.00  150
 15  ω     48.00 124.00   0.50    0.28    --  111.00 -61.00-150.00  152
 16  ω    107.00 176.00   0.50    0.28    --  111.00  45.00 -30.00  138
 17  ω     47.00 116.00   0.50    0.28    --  111.00 -45.00  60.00  138
 18  ω     46.00 109.00   0.50    0.28    --  111.00-111.00-180.00  126
 19  ω     47.00 134.00   0.50    0.28    --  111.00 -77.00  90.00  174
 20  ω     61.00 146.00   0.50    0.28    --  111.00 178.00  90.00  170
 21  ω     46.00 109.00   0.50    0.28    --  111.00-111.00 -60.00  126
 22  ω    103.00 178.00   0.50    0.28    --  111.00  15.00 -30.00  150
 23  ω    103.00 176.00   0.50    0.28    --  111.00  77.00-150.00  146
 24  ω     43.00 114.00   0.50    0.28    --  111.00 -30.00 120.00  142
 25  ω     43.00 106.00   0.50    0.28    --  111.00 -94.00  90.00  126
 26  ω    107.00 176.00   0.50    0.28    --  111.00  45.00-120.00  138
 27  ω     47.00 116.00   0.50    0.28    --  111.00 -45.00 -30.00  138
 28  ω     42.00 178.00   0.50    0.28    --  111.00   0.00   0.00  272
 29  ω     42.00 178.00   0.50    0.28    --  111.00   0.00   0.00  272
 30  ω     47.00 134.00   0.50    0.28    --  111.00 -77.00 -30.00  174
 31  ω     46.00 109.00   0.50    0.28    --  111.00-111.00 -90.00  126
 32  ω     47.00 116.00   0.50    0.28    --  111.00 -45.00-120.00  138
 33  ω    108.00 178.00   0.50    0.28    --  111.00  30.00 -90.00  140
 34  ω     38.00 109.00   0.50    0.10    --   49.56  57.00  60.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2520712000
_diffrn_orient_matrix_UB_12      -0.0062769000
_diffrn_orient_matrix_UB_13      -0.0849214000
_diffrn_orient_matrix_UB_21      -0.1805388000
_diffrn_orient_matrix_UB_22      -0.0653419000
_diffrn_orient_matrix_UB_23      0.1244484000
_diffrn_orient_matrix_UB_31      -0.1160057000
_diffrn_orient_matrix_UB_32      0.1634635000
_diffrn_orient_matrix_UB_33      0.0199888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1754
_reflns_number_total             1772
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.4550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0820
_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) groups
2.a Rotating group:
 O5(H5A), O6(H6A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.79096(5) 0.56935(3) 0.71652(3) 0.00923(13) Uani 1 1 d . . . . .
O1 O 0.1382(3) 0.78081(16) 0.50811(14) 0.0135(3) Uani 1 1 d . . . . .
O2 O 0.5002(3) 0.61167(17) 0.57920(14) 0.0123(3) Uani 1 1 d . . . . .
O3 O 1.1155(3) 0.77395(17) 0.98195(14) 0.0139(3) Uani 1 1 d . . . . .
O4 O 1.0498(3) 0.60383(16) 0.85227(14) 0.0112(3) Uani 1 1 d . . . . .
O5 O 0.5439(3) 0.40786(16) 0.84492(14) 0.0126(3) Uani 1 1 d . . . . .
H5A H 0.652230 0.352402 0.900489 0.019 Uiso 1 1 d R U . . .
H5B H 0.395(7) 0.451(4) 0.874(3) 0.024(8) Uiso 1 1 d . . . . .
O6 O 1.0450(3) 0.40638(16) 0.64534(14) 0.0114(3) Uani 1 1 d . . . . .
H6A H 0.951336 0.364033 0.596795 0.017 Uiso 1 1 d R U . . .
H6B H 1.178(7) 0.432(4) 0.606(3) 0.023(8) Uiso 1 1 d . . . . .
N1 N 0.6413(3) 0.77226(19) 0.74030(16) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.3474(4) 0.7406(2) 0.57488(18) 0.0103(4) Uani 1 1 d . . . . .
C2 C 0.4368(4) 0.8439(2) 0.66375(18) 0.0099(4) Uani 1 1 d . . . . .
C3 C 0.3318(4) 0.9935(2) 0.67370(19) 0.0117(4) Uani 1 1 d . . . . .
H3 H 0.187719 1.044355 0.621483 0.014 Uiso 1 1 calc R U . . .
C4 C 0.4490(4) 1.0654(2) 0.76450(19) 0.0122(4) Uani 1 1 d . . . . .
H4 H 0.383257 1.165815 0.772792 0.015 Uiso 1 1 calc R U . . .
C5 C 0.6641(4) 0.9874(2) 0.84270(19) 0.0120(4) Uani 1 1 d . . . . .
H5 H 0.743457 1.034089 0.903423 0.014 Uiso 1 1 calc R U . . .
C6 C 0.7560(4) 0.8378(2) 0.82704(19) 0.0102(4) Uani 1 1 d . . . . .
C7 C 0.9934(4) 0.7324(2) 0.89552(18) 0.0103(4) 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 O2 2.0098(14) . ?
Cu1 O4 2.0099(14) . ?
Cu1 O5 2.1507(14) . ?
Cu1 O6 1.9770(14) . ?
Cu1 N1 1.9161(17) . ?
O1 C1 1.233(2) . ?
O2 C1 1.283(2) . ?
O3 C7 1.226(2) . ?
O4 C7 1.292(2) . ?
O5 H5A 0.8541 . ?
O5 H5B 0.82(4) . ?
O6 H6A 0.8503 . ?
O6 H6B 0.75(3) . ?
N1 C2 1.332(3) . ?
N1 C6 1.325(3) . ?
C1 C2 1.515(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C6 C7 1.518(3) . ?

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 O4 160.45(6) . . ?
O2 Cu1 O5 93.38(6) . . ?
O4 Cu1 O5 96.63(6) . . ?
O6 Cu1 O2 99.09(6) . . ?
O6 Cu1 O4 97.15(6) . . ?
O6 Cu1 O5 92.79(6) . . ?
N1 Cu1 O2 80.51(6) . . ?
N1 Cu1 O4 80.36(6) . . ?
N1 Cu1 O5 108.98(6) . . ?
N1 Cu1 O6 158.23(7) . . ?
C1 O2 Cu1 114.95(13) . . ?
C7 O4 Cu1 115.21(12) . . ?
Cu1 O5 H5A 109.5 . . ?
Cu1 O5 H5B 110(2) . . ?
H5A O5 H5B 117.7 . . ?
Cu1 O6 H6A 109.4 . . ?
Cu1 O6 H6B 115(2) . . ?
H6A O6 H6B 108.1 . . ?
C2 N1 Cu1 118.29(13) . . ?
C6 N1 Cu1 118.61(13) . . ?
C6 N1 C2 123.00(17) . . ?
O1 C1 O2 124.90(18) . . ?
O1 C1 C2 120.41(17) . . ?
O2 C1 C2 114.67(17) . . ?
N1 C2 C1 111.21(17) . . ?
N1 C2 C3 120.10(18) . . ?
C3 C2 C1 128.69(18) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.10(18) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.32(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.92(18) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 120.55(18) . . ?
N1 C6 C7 111.60(16) . . ?
C5 C6 C7 127.80(18) . . ?
O3 C7 O4 126.10(18) . . ?
O3 C7 C6 119.84(18) . . ?
O4 C7 C6 114.05(16) . . ?

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
Cu1 O2 C1 O1 -171.79(15) . . . . ?
Cu1 O2 C1 C2 6.4(2) . . . . ?
Cu1 O4 C7 O3 176.77(16) . . . . ?
Cu1 O4 C7 C6 -4.5(2) . . . . ?
Cu1 N1 C2 C1 3.7(2) . . . . ?
Cu1 N1 C2 C3 -177.09(14) . . . . ?
Cu1 N1 C6 C5 176.76(14) . . . . ?
Cu1 N1 C6 C7 -0.9(2) . . . . ?
O1 C1 C2 N1 171.63(17) . . . . ?
O1 C1 C2 C3 -7.5(3) . . . . ?
O2 C1 C2 N1 -6.6(2) . . . . ?
O2 C1 C2 C3 174.28(18) . . . . ?
N1 C2 C3 C4 0.7(3) . . . . ?
N1 C6 C7 O3 -177.62(17) . . . . ?
N1 C6 C7 O4 3.6(2) . . . . ?
C1 C2 C3 C4 179.69(18) . . . . ?
C2 N1 C6 C5 0.4(3) . . . . ?
C2 N1 C6 C7 -177.21(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 N1 -0.1(3) . . . . ?
C4 C5 C6 C7 177.14(18) . . . . ?
C5 C6 C7 O3 5.0(3) . . . . ?
C5 C6 C7 O4 -173.84(18) . . . . ?
C6 N1 C2 C1 -179.91(16) . . . . ?
C6 N1 C2 C3 -0.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a loop'
_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.760
