Tailored design, synthesis, and catalytic aspects of mononuclear cis-dichloro copper(ii) complexes with simple DPA-derived tridentate ligands and their biomimicking activities
Muley, Arabinda; Karumban, Kalai Selvan; Kumbhakar, Sadananda; Mathur, Shobhit; Roy, Indrajit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath; New Journal of Chemistry 48 (2024) 7739–7753; doi:10.1039/D3NJ05740B

data_7063110
_publ_section_title
;
 Tailored design, synthesis, and catalytic aspects of mononuclear
 cis-dichloro copper(ii) complexes with simple DPA-derived tridentate
 ligands and their biomimicking activities
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7739
_journal_page_last               7753
_journal_paper_doi               10.1039/D3NJ05740B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C21 H23 Cl2 Cu N3'
_chemical_formula_sum            'C21 H23 Cl2 Cu N3'
_chemical_formula_weight         451.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.4750(10)
_cell_angle_beta                 74.9340(10)
_cell_angle_gamma                86.286(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1503(5)
_cell_length_b                   12.4275(5)
_cell_length_c                   15.4297(6)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.53
_cell_volume                     2060.16(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         2.029
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9243.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       298
_exptl_crystal_recrystallization_method 298
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.7473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7117
_reflns_number_total             9081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05740b2.cif
_cod_data_source_block           mo_c21h23n3cucl2_1_0m
_cod_depositor_comments
'Adding full bibliography for 7063109--7063110.cif.'
_cod_database_code               7063110
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C6(H6A,H6B), C27(H27A,H27B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C31(H31), C4(H4), C1(H1), C23(H23), C25(H25), C13(H13), C22(H22),
 C24(H24), C3(H3), C2(H2), C18(H18), C10(H10), C42(H42), C21(H21), C39(H39),
 C20(H20), C41(H41), C19(H19), C40(H40)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C33(H33A,H33B,
 H33C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              53933
_olex2_submission_special_instructions 'No special instructions were received'