# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Cu_Blue_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2526639'
loop_
_audit_author_name
_audit_author_address
'M. Bera'
;University of Kalyani
India
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.87 H2.78 Cl0.17 Cu0.26 N0.35 O0.87'
_chemical_formula_weight         78.80

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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   17.22(14)
_cell_length_b                   15.72(11)
_cell_length_c                   13.25(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3587(47)
_cell_formula_units_Z            46
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    55619
_cell_measurement_theta_min      1.735
_cell_measurement_theta_max      24895

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.973
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52879
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             3415
_reflns_number_gt                1956
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0772P)²+27.9014P] 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_number_reflns         3415
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Cu1 Cu 0.41562(10) 0.750000 0.73183(13) 0.0477(5) Uani 1 2 d S T P . .
Cu2 Cu 0.31406(6) 0.64894(7) 0.55002(9) 0.0444(4) Uani 1 1 d . . . . .
Cl7 Cl 0.54386(19) 0.750000 0.6639(3) 0.0477(8) Uani 1 2 d S T P . .
Cl8 Cl 0.3385(2) 0.750000 0.8777(2) 0.0439(8) Uani 1 2 d S T P . .
O1 O 0.3837(4) 0.6421(4) 0.6993(5) 0.0494(16) Uani 1 1 d . . . . .
O2 O 0.4062(4) 0.6846(4) 0.4676(5) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.2742(5) 0.750000 0.5814(7) 0.047(2) Uani 1 2 d S T P . .
O4 O 0.0260(6) 0.4088(10) 0.5194(10) 0.171(6) Uani 1 1 d . . . . .
O5 O 0.4667(5) 0.5873(4) 0.8120(7) 0.086(3) Uani 1 1 d . . . . .
O6 O 0.460(2) 0.750000 1.083(3) 0.35(2) Uani 1 2 d S T P . .
N1 N 0.2059(4) 0.6091(4) 0.6109(6) 0.0457(19) Uani 1 1 d . . . . .
N2 N 0.3241(5) 0.5407(5) 0.5025(6) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.3505(6) 0.5148(5) 0.7531(7) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.3913(8) 0.4431(6) 0.7735(8) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.445032 0.441758 0.780650 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3459(9) 0.3746(7) 0.7823(10) 0.087(4) Uani 1 1 d . . . . .
H3 H 0.369647 0.322589 0.795410 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2615(10) 0.3762(7) 0.7727(9) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.235134 0.325011 0.781263 0.102 Uiso 1 1 calc R U . . .
C5 C 0.2193(7) 0.4447(6) 0.7528(8) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.165388 0.444682 0.748401 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2641(6) 0.5148(6) 0.7396(7) 0.050(2) Uani 1 1 d . . . . .
C7 C 0.4056(6) 0.5858(6) 0.7565(8) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.2130(6) 0.5887(5) 0.7204(7) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.233446 0.637852 0.755712 0.056 Uiso 1 1 calc R U . . .
H8B H 0.161747 0.576776 0.747449 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2549(6) 0.4984(6) 0.5169(7) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.2544(7) 0.4184(6) 0.4971(8) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.210217 0.385163 0.505128 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3267(7) 0.3836(7) 0.4616(9) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.327019 0.325792 0.446739 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3979(7) 0.4281(6) 0.4468(8) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.443150 0.401746 0.424628 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3938(7) 0.5069(6) 0.4666(7) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.436824 0.541877 0.457277 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1472(6) 0.6766(5) 0.6011(8) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.103424 0.667669 0.645864 0.063 Uiso 1 1 calc R U . . .
H15B H 0.128955 0.682520 0.532245 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1954(7) 0.750000 0.6329(11) 0.048(3) Uani 1 2 d S T P . .
H16 H 0.201880 0.750000 0.706330 0.058 Uiso 1 2 calc R U P . .
C17 C 0.1796(6) 0.5429(6) 0.5498(8) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.151285 0.564550 0.491986 0.063 Uiso 1 1 calc R U . . .
H17B H 0.146323 0.504389 0.587253 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4347(9) 0.750000 0.4440(12) 0.061(4) Uani 1 2 d S T P . .
C19 C 0.5127(11) 0.750000 0.3782(15) 0.100(7) Uani 1 2 d S T P . .
H19A H 0.531101 0.807309 0.370544 0.150 Uiso 0.5 1 calc R U P . .
H19B H 0.502249 0.726176 0.312873 0.150 Uiso 0.5 1 calc R U P . .
H19C H 0.551629 0.716515 0.411576 0.150 Uiso 0.5 1 calc R U 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 O1 1.834(13) . ?
Cu1 O1 1.834(13) 7_575 ?
Cu1 Cl8 2.346(14) . ?
Cu1 Cl7 2.384(18) . ?
Cu2 O3 1.780(11) . ?
Cu2 N2 1.822(14) . ?
Cu2 O2 2.007(13) . ?
Cu2 N1 2.124(16) . ?
Cu2 O1 2.316(15) . ?
O1 C7 1.225(13) . ?
O2 C18 1.181(11) . ?
O3 C16 1.518(18) . ?
O5 C7 1.283(14) . ?
N1 C17 1.395(13) . ?
N1 C15 1.471(14) . ?
N1 C8 1.492(15) . ?
N2 C9 1.378(15) . ?
N2 C13 1.396(15) . ?
C1 C2 1.355(15) . ?
C1 C7 1.466(15) . ?
C1 C6 1.498(19) . ?
C2 C3 1.335(17) . ?
C3 C4 1.46(2) . ?
C4 C5 1.325(17) . ?
C5 C6 1.357(15) . ?
C6 C8 1.479(15) . ?
C9 C10 1.283(15) . ?
C9 C17 1.537(17) . ?
C10 C11 1.439(17) . ?
C11 C12 1.424(17) . ?
C12 C13 1.269(15) . ?
C15 C16 1.482(14) . ?
C18 C19 1.60(2) . ?

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
O1 Cu1 O1 135.2(6) . 7_575 ?
O1 Cu1 Cl8 91.4(3) . . ?
O1 Cu1 Cl8 91.4(3) 7_575 . ?
O1 Cu1 Cl7 100.9(3) . . ?
O1 Cu1 Cl7 100.9(3) 7_575 . ?
Cl8 Cu1 Cl7 146.66(16) . . ?
O3 Cu2 N2 161.9(4) . . ?
O3 Cu2 O2 100.5(5) . . ?
N2 Cu2 O2 89.9(4) . . ?
O3 Cu2 N1 80.6(5) . . ?
N2 Cu2 N1 86.5(4) . . ?
O2 Cu2 N1 169.3(3) . . ?
O3 Cu2 O1 92.4(4) . . ?
N2 Cu2 O1 101.7(4) . . ?
O2 Cu2 O1 94.0(6) . . ?
N1 Cu2 O1 96.6(6) . . ?
C7 O1 Cu1 115.5(8) . . ?
C7 O1 Cu2 136.2(7) . . ?
Cu1 O1 Cu2 108.3(3) . . ?
C18 O2 Cu2 135.7(8) . . ?
C16 O3 Cu2 116.7(3) . 7_575 ?
C16 O3 Cu2 116.7(3) . . ?
Cu2 O3 Cu2 126.4(7) 7_575 . ?
C17 N1 C15 105.3(8) . . ?
C17 N1 C8 115.5(8) . . ?
C15 N1 C8 107.3(7) . . ?
C17 N1 Cu2 106.5(7) . . ?
C15 N1 Cu2 110.8(7) . . ?
C8 N1 Cu2 111.2(6) . . ?
C9 N2 C13 127.4(9) . . ?
C9 N2 Cu2 108.7(7) . . ?
C13 N2 Cu2 123.6(7) . . ?
C2 C1 C7 106.9(11) . . ?
C2 C1 C6 122.6(10) . . ?
C7 C1 C6 130.3(9) . . ?
C3 C2 C1 112.6(13) . . ?
C2 C3 C4 124.2(12) . . ?
C5 C4 C3 125.2(11) . . ?
C4 C5 C6 112.0(13) . . ?
C5 C6 C8 108.8(11) . . ?
C5 C6 C1 123.3(10) . . ?
C8 C6 C1 127.7(9) . . ?
O1 C7 O5 126.4(9) . . ?
O1 C7 C1 109.4(10) . . ?
O5 C7 C1 124.2(10) . . ?
C6 C8 N1 112.7(7) . . ?
C10 C9 N2 116.8(10) . . ?
C10 C9 C17 119.9(10) . . ?
N2 C9 C17 123.3(9) . . ?
C9 C10 C11 115.7(11) . . ?
C12 C11 C10 127.1(10) . . ?
C13 C12 C11 113.8(11) . . ?
C12 C13 N2 119.3(10) . . ?
N1 C15 C16 98.7(9) . . ?
C15 C16 C15 102.2(12) . 7_575 ?
C15 C16 O3 111.9(9) . . ?
C15 C16 O3 111.9(9) 7_575 . ?
N1 C17 C9 103.4(9) . . ?
O2 C18 O2 121.1(15) . 7_575 ?
O2 C18 C19 119.5(8) . . ?
O2 C18 C19 119.5(8) 7_575 . ?

_refine_diff_density_max         1.511
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.146

