# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_GK-Cu-PDC-MOF-MO-1
_database_code_depnum_ccdc_archive 'CCDC 2250255'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 Cu N O5'
_chemical_formula_weight         246.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   11.6865(5)
_cell_length_b                   20.4883(7)
_cell_length_c                   6.3886(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1529.66(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6559
_cell_measurement_theta_min      3.4660
_cell_measurement_theta_max      30.1770
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.848
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.57329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.554
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16020
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.455
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437652000
_diffrn_orient_matrix_UB_12      -0.0553794000
_diffrn_orient_matrix_UB_13      -0.0037588000
_diffrn_orient_matrix_UB_21      0.0180898000
_diffrn_orient_matrix_UB_22      0.0028422000
_diffrn_orient_matrix_UB_23      -0.0341303000
_diffrn_orient_matrix_UB_31      0.1004119000
_diffrn_orient_matrix_UB_32      -0.0246404000
_diffrn_orient_matrix_UB_33      0.0044944000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  67.00   0.40    8.00    --   -4.99   0.00 120.00  360
  2  ω    -23.00  21.00   0.40    8.00    --    5.30 -99.00 -30.00  110
  3  ω    -23.00  29.00   0.40    8.00    --   -4.99 -99.00-180.00  130
  4  ω    -76.00  10.00   0.40    8.00    --   -4.99 -57.00 -90.00  215
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
015fb283d6d085bb6416686d5ad9dc67fa00025f0cf
;
_diffrn_oxdiff_digest_hkl        
;
01d0ad23bfbc48ee198ba6b9c4141b75f87853
;
_reflns_number_total             2132
_reflns_number_gt                1708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_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)+(0.0426P)²+0.8269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2132
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_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
C1 C 0.4843(2) 0.27675(11) 0.4014(3) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.43032(19) 0.34159(11) 0.3468(3) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.3145(2) 0.35140(11) 0.3193(4) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.263140 0.316899 0.330706 0.030 Uiso 1 1 calc R U . . .
C4 C 0.27632(19) 0.41408(11) 0.2740(4) 0.0229(5) Uani 1 1 d . . . . .
H4 H 0.198597 0.422198 0.256676 0.028 Uiso 1 1 calc R U . . .
C5 C 0.35498(19) 0.46451(11) 0.2548(4) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.47056(19) 0.45030(10) 0.2812(4) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.524165 0.483498 0.265697 0.028 Uiso 1 1 calc R U . . .
C7 C 0.32528(18) 0.53455(11) 0.2102(4) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.50610(15) 0.39056(9) 0.3280(3) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.59362(14) 0.28034(8) 0.4389(3) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.42807(15) 0.22692(8) 0.4097(3) 0.0342(4) Uani 1 1 d . . . . .
O3 O 0.22123(14) 0.54731(7) 0.1681(3) 0.0250(3) Uani 1 1 d . . . . .
O4 O 0.40330(15) 0.57539(9) 0.2198(4) 0.0409(5) Uani 1 1 d . . . . .
O5 O 0.81086(14) 0.33462(9) 0.5014(3) 0.0233(4) Uani 1 1 d . . . . .
Cu01 Cu 0.66372(2) 0.36439(2) 0.38920(5) 0.02088(11) Uani 1 1 d . . . . .
H1O H 0.857(4) 0.360(2) 0.417(8) 0.089(18) Uiso 1 1 d . . . . .
H2O H 0.831(3) 0.3006(19) 0.495(5) 0.042(10) 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
C1 O2 1.215(3) . ?
C1 O1 1.302(3) . ?
C1 C2 1.511(3) . ?
C2 N1 1.344(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 C7 1.503(3) . ?
C6 N1 1.327(3) . ?
C6 H6 0.9300 . ?
C7 O4 1.239(3) . ?
C7 O3 1.272(3) . ?
N1 Cu01 1.9580(18) . ?
O1 Cu01 1.9333(16) . ?
O3 Cu01 1.9642(15) 4_465 ?
O5 Cu01 1.9602(16) . ?
O5 H1O 0.93(5) . ?
O5 H2O 0.74(4) . ?

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 C1 O1 124.7(2) . . ?
O2 C1 C2 121.6(2) . . ?
O1 C1 C2 113.71(19) . . ?
N1 C2 C3 121.8(2) . . ?
N1 C2 C1 113.72(19) . . ?
C3 C2 C1 124.5(2) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 C7 125.0(2) . . ?
C6 C5 C7 116.53(19) . . ?
N1 C6 C5 121.6(2) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O4 C7 O3 125.1(2) . . ?
O4 C7 C5 117.72(19) . . ?
O3 C7 C5 117.18(19) . . ?
C6 N1 C2 120.18(19) . . ?
C6 N1 Cu01 126.32(15) . . ?
C2 N1 Cu01 113.43(15) . . ?
C1 O1 Cu01 115.85(14) . . ?
C7 O3 Cu01 123.75(14) . 4_465 ?
Cu01 O5 H1O 97(3) . . ?
Cu01 O5 H2O 123(3) . . ?
H1O O5 H2O 109(4) . . ?
O1 Cu01 N1 83.00(7) . . ?
O1 Cu01 O5 91.98(7) . . ?
N1 Cu01 O5 169.58(8) . . ?
O1 Cu01 O3 174.85(7) . 4_565 ?
N1 Cu01 O3 91.86(7) . 4_565 ?
O5 Cu01 O3 93.13(7) . 4_565 ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
