# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_RCLBMC1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2320978'
loop_
_audit_author_name
_audit_author_address
'Roberta Cargnelutti'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H12 Cl2 Cu N2 O'
_chemical_formula_sum            'C8 H12 Cl2 Cu N2 O'
_chemical_formula_weight         286.64

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.8503(18)
_cell_length_b                   9.7175(13)
_cell_length_c                   14.293(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.735(10)
_cell_angle_gamma                90
_cell_volume                     1086.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9711
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.469
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13174
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3315
_reflns_number_gt                3003
_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       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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)+(0.0303P)²+0.3436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3315
_refine_ls_number_parameters     133
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.083
_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_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 0.28541(2) 0.42265(2) 0.67456(2) 0.02469(6) Uani 1 1 d . . . . .
Cl1 Cl 0.16401(4) 0.25791(4) 0.58150(2) 0.03322(8) Uani 1 1 d . . . . .
Cl2 Cl 0.00806(4) 0.51612(4) 0.74167(3) 0.03614(9) Uani 1 1 d . . . . .
O1 O 0.33613(14) 0.28910(10) 0.78196(7) 0.0336(2) Uani 1 1 d D . . . .
H5 H 0.392(2) 0.2184(18) 0.7666(15) 0.050 Uiso 1 1 d D U . . .
N1 N 0.33081(14) 0.56076(11) 0.57644(8) 0.0259(2) Uani 1 1 d . . . . .
N2 N 0.44042(14) 0.54595(12) 0.75644(8) 0.0254(2) Uani 1 1 d D . . . .
H1B H 0.376(2) 0.5954(17) 0.7874(13) 0.038 Uiso 1 1 d D U . . .
C1 C 0.24920(19) 0.56889(15) 0.49011(10) 0.0329(3) Uani 1 1 d . . . . .
H1 H 0.167602 0.502821 0.471536 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2831(2) 0.67241(17) 0.42838(11) 0.0386(3) Uani 1 1 d . . . . .
H2 H 0.225579 0.675877 0.368886 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4034(2) 0.77061(18) 0.45600(12) 0.0413(3) Uani 1 1 d . . . . .
H3 H 0.428633 0.840898 0.415215 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4860(2) 0.76347(16) 0.54499(11) 0.0369(3) Uani 1 1 d . . . . .
H4 H 0.566216 0.829742 0.565188 0.044 Uiso 1 1 calc R U . . .
C5 C 0.44796(16) 0.65652(14) 0.60381(9) 0.0267(2) Uani 1 1 d . . . . .
C6 C 0.53831(17) 0.63896(15) 0.69959(10) 0.0308(3) Uani 1 1 d . . . . .
H6A H 0.651434 0.601227 0.694053 0.037 Uiso 1 1 calc R U . . .
H6B H 0.551191 0.727792 0.730313 0.037 Uiso 1 1 calc R U . . .
C7 C 0.54399(19) 0.46206(16) 0.82605(10) 0.0338(3) Uani 1 1 d . . . . .
H7A H 0.591444 0.519351 0.877329 0.041 Uiso 1 1 calc R U . . .
H7B H 0.637332 0.418176 0.797037 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4263(2) 0.35531(17) 0.86167(10) 0.0398(3) Uani 1 1 d . . . . .
H8A H 0.491811 0.287869 0.899538 0.048 Uiso 1 1 calc R U . . .
H8B H 0.345630 0.398509 0.900360 0.048 Uiso 1 1 calc R U . . .


_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 N1 1.9943(12) . ?
Cu1 N2 2.0127(12) . ?
Cu1 O1 2.0244(11) . ?
Cu1 Cl1 2.2430(5) . ?
Cu1 Cl2 2.6135(6) . ?
O1 C8 1.4423(18) . ?
O1 H5 0.851(15) . ?
N1 C5 1.3436(17) . ?
N1 C1 1.3450(18) . ?
N2 C6 1.4733(17) . ?
N2 C7 1.4772(18) . ?
N2 H1B 0.850(14) . ?
C1 C2 1.378(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3846(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.4988(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
N1 Cu1 N2 82.75(5) . . ?
N1 Cu1 O1 158.32(5) . . ?
N2 Cu1 O1 82.48(5) . . ?
N1 Cu1 Cl1 98.92(4) . . ?
N2 Cu1 Cl1 167.58(3) . . ?
O1 Cu1 Cl1 92.26(3) . . ?
N1 Cu1 Cl2 103.11(4) . . ?
N2 Cu1 Cl2 93.54(4) . . ?
O1 Cu1 Cl2 93.56(4) . . ?
Cl1 Cu1 Cl2 98.027(19) . . ?
C8 O1 Cu1 111.47(9) . . ?
C8 O1 H5 109.6(14) . . ?
Cu1 O1 H5 113.2(15) . . ?
C5 N1 C1 119.28(12) . . ?
C5 N1 Cu1 114.78(9) . . ?
C1 N1 Cu1 125.84(10) . . ?
C6 N2 C7 115.26(11) . . ?
C6 N2 Cu1 111.25(8) . . ?
C7 N2 Cu1 109.62(9) . . ?
C6 N2 H1B 107.6(12) . . ?
C7 N2 H1B 106.3(13) . . ?
Cu1 N2 H1B 106.3(13) . . ?
N1 C1 C2 121.84(14) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.10(14) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.21(14) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.25(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.31(13) . . ?
N1 C5 C6 116.61(11) . . ?
C4 C5 C6 122.05(13) . . ?
N2 C6 C5 110.15(11) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 106.80(12) . . ?
N2 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
N2 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C7 108.36(12) . . ?
O1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.067



