# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_JK2_Water_RTRT_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l599d
_database_code_depnum_ccdc_archive 'CCDC 2388373'
loop_
_audit_author_name
_audit_author_address
'Jaipriya Khatri'
;Shiv Nadar Institute of Eminence
India
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        Ni(II)-ethylenebisbiguanide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H18 Cl2 N10 Ni O'
_chemical_formula_weight         375.89

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   6.90670(10)
_cell_length_b                   11.6814(2)
_cell_length_c                   18.0095(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7390(10)
_cell_angle_gamma                90
_cell_volume                     1427.56(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      5.776
_cell_measurement_theta_max      52.760

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    1.746
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.739
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23837
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2927
_reflns_number_gt                2652
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0322P)²+0.8902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2927
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_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
Ni1 Ni 0.24851(4) 0.46086(2) 0.49121(2) 0.02104(10) Uani 1 1 d . . . . .
Cl2 Cl 0.52269(10) 0.86137(5) 0.77550(4) 0.04141(17) Uani 1 1 d . . . . .
Cl1 Cl 0.68033(13) 0.52889(5) 0.84635(4) 0.0503(2) Uani 1 1 d . . . . .
N3 N 0.1791(3) 0.42138(16) 0.38971(11) 0.0264(4) Uani 1 1 d . . . . .
N6 N 0.3199(3) 0.49616(15) 0.59397(10) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.3160(3) 0.30975(15) 0.51898(10) 0.0251(4) Uani 1 1 d . . . . .
N8 N 0.1833(3) 0.61240(16) 0.46618(11) 0.0279(4) Uani 1 1 d . . . . .
N7 N 0.2500(3) 0.69162(17) 0.58599(12) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.2616(3) 0.22933(16) 0.39808(11) 0.0306(4) Uani 1 1 d . . . . .
N4 N 0.3483(4) 0.11251(18) 0.49961(14) 0.0387(5) Uani 1 1 d . . . . .
N10 N 0.1374(4) 0.80719(18) 0.48558(16) 0.0404(5) Uani 1 1 d . . . . .
C4 C 0.1908(3) 0.70083(18) 0.50963(13) 0.0266(5) Uani 1 1 d . . . . .
N5 N 0.1420(4) 0.3062(2) 0.28184(12) 0.0384(5) Uani 1 1 d . . . . .
N9 N 0.3758(4) 0.6140(2) 0.70056(13) 0.0406(5) Uani 1 1 d . . . . .
C2 C 0.1952(3) 0.32479(18) 0.35729(12) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.4111(4) 0.40068(19) 0.64179(13) 0.0300(5) Uani 1 1 d . . . . .
C3 C 0.3174(3) 0.59472(18) 0.62632(12) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.3078(3) 0.22026(18) 0.47568(13) 0.0260(5) Uani 1 1 d . . . . .
O1 O 0.2491(5) 0.9492(2) 0.62561(15) 0.0672(7) Uani 1 1 d . . . . .
C5 C 0.3579(4) 0.2890(2) 0.60069(14) 0.0349(6) Uani 1 1 d . . . . .
H1 H 0.137(4) 0.474(2) 0.3574(14) 0.024(6) Uiso 1 1 d . . . . .
H4 H 0.564(4) 0.414(2) 0.6516(15) 0.043(7) Uiso 1 1 d . . . . .
H3 H 0.367(4) 0.399(2) 0.6883(15) 0.029(6) Uiso 1 1 d . . . . .
H2 H 0.460(4) 0.240(2) 0.6124(15) 0.038(7) Uiso 1 1 d . . . . .
H5 H 0.437(4) 0.567(2) 0.7268(15) 0.026(7) Uiso 1 1 d . . . . .
H6 H 0.392(4) 0.683(3) 0.7163(16) 0.043(8) Uiso 1 1 d . . . . .
H13 H 0.244(5) 0.254(3) 0.6180(17) 0.055(9) Uiso 1 1 d . . . . .
H11 H 0.320(4) 0.058(3) 0.4662(18) 0.049(8) Uiso 1 1 d . . . . .
H10 H 0.253(4) 0.171(2) 0.3762(15) 0.038(8) Uiso 1 1 d . . . . .
H12 H 0.360(4) 0.096(2) 0.5403(17) 0.034(8) Uiso 1 1 d . . . . .
H8 H 0.166(5) 0.861(3) 0.5146(17) 0.047(9) Uiso 1 1 d . . . . .
H9 H 0.249(4) 0.748(2) 0.6061(16) 0.040(8) Uiso 1 1 d . . . . .
H7 H 0.130(5) 0.828(3) 0.4405(19) 0.053(10) Uiso 1 1 d . . . . .
H14 H 0.313(6) 0.937(3) 0.660(2) 0.072(14) Uiso 1 1 d . . . . .
H15 H 0.135(7) 0.974(4) 0.636(3) 0.12(2) Uiso 1 1 d . . . . .
H16 H 0.145(4) 0.631(2) 0.4250(15) 0.029(7) Uiso 1 1 d . . . . .
H18 H 0.205(4) 0.252(2) 0.2665(16) 0.039(8) Uiso 1 1 d . . . . .
H17 H 0.133(5) 0.362(3) 0.2562(19) 0.058(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
Ni1 N3 1.8594(19) . ?
Ni1 N8 1.8612(19) . ?
Ni1 N1 1.8700(17) . ?
Ni1 N6 1.8704(18) . ?
N3 C2 1.285(3) . ?
N3 H1 0.86(2) . ?
N6 C3 1.292(3) . ?
N6 C6 1.476(3) . ?
N1 C1 1.299(3) . ?
N1 C5 1.466(3) . ?
N8 C4 1.291(3) . ?
N8 H16 0.77(3) . ?
N7 C4 1.364(3) . ?
N7 C3 1.378(3) . ?
N7 H9 0.75(3) . ?
N2 C2 1.367(3) . ?
N2 C1 1.378(3) . ?
N2 H10 0.79(3) . ?
N4 C1 1.343(3) . ?
N4 H11 0.87(3) . ?
N4 H12 0.75(3) . ?
N10 C4 1.345(3) . ?
N10 H8 0.81(3) . ?
N10 H7 0.84(3) . ?
N5 C2 1.357(3) . ?
N5 H18 0.84(3) . ?
N5 H17 0.79(3) . ?
N9 C3 1.342(3) . ?
N9 H5 0.80(3) . ?
N9 H6 0.86(3) . ?
C6 C5 1.511(3) . ?
C6 H4 1.05(3) . ?
C6 H3 0.94(3) . ?
O1 H14 0.70(4) . ?
O1 H15 0.89(5) . ?
C5 H2 0.90(3) . ?
C5 H13 0.98(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
N3 Ni1 N8 89.51(8) . . ?
N3 Ni1 N1 91.98(8) . . ?
N8 Ni1 N1 178.51(8) . . ?
N3 Ni1 N6 178.36(8) . . ?
N8 Ni1 N6 92.13(8) . . ?
N1 Ni1 N6 86.38(8) . . ?
C2 N3 Ni1 129.52(16) . . ?
C2 N3 H1 111.4(16) . . ?
Ni1 N3 H1 118.9(16) . . ?
C3 N6 C6 116.77(18) . . ?
C3 N6 Ni1 128.27(16) . . ?
C6 N6 Ni1 114.57(14) . . ?
C1 N1 C5 116.63(18) . . ?
C1 N1 Ni1 128.18(15) . . ?
C5 N1 Ni1 114.64(14) . . ?
C4 N8 Ni1 129.32(17) . . ?
C4 N8 H16 108.7(19) . . ?
Ni1 N8 H16 122.0(19) . . ?
C4 N7 C3 127.2(2) . . ?
C4 N7 H9 113(2) . . ?
C3 N7 H9 120(2) . . ?
C2 N2 C1 126.77(19) . . ?
C2 N2 H10 117(2) . . ?
C1 N2 H10 115(2) . . ?
C1 N4 H11 116.9(19) . . ?
C1 N4 H12 122(2) . . ?
H11 N4 H12 118(3) . . ?
C4 N10 H8 119(2) . . ?
C4 N10 H7 123(2) . . ?
H8 N10 H7 111(3) . . ?
N8 C4 N10 124.5(2) . . ?
N8 C4 N7 121.2(2) . . ?
N10 C4 N7 114.2(2) . . ?
C2 N5 H18 112.9(19) . . ?
C2 N5 H17 115(2) . . ?
H18 N5 H17 114(3) . . ?
C3 N9 H5 120.2(19) . . ?
C3 N9 H6 119.1(19) . . ?
H5 N9 H6 116(3) . . ?
N3 C2 N5 124.4(2) . . ?
N3 C2 N2 121.4(2) . . ?
N5 C2 N2 114.1(2) . . ?
N6 C6 C5 109.14(18) . . ?
N6 C6 H4 106.8(15) . . ?
C5 C6 H4 111.0(15) . . ?
N6 C6 H3 111.3(15) . . ?
C5 C6 H3 108.9(15) . . ?
H4 C6 H3 110(2) . . ?
N6 C3 N9 124.9(2) . . ?
N6 C3 N7 121.7(2) . . ?
N9 C3 N7 113.4(2) . . ?
N1 C1 N4 125.3(2) . . ?
N1 C1 N2 121.52(19) . . ?
N4 C1 N2 113.1(2) . . ?
H14 O1 H15 109(5) . . ?
N1 C5 C6 109.50(19) . . ?
N1 C5 H2 109.8(17) . . ?
C6 C5 H2 109.1(17) . . ?
N1 C5 H13 111.6(18) . . ?
C6 C5 H13 109.8(18) . . ?
H2 C5 H13 107(2) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
