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_7063109
_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         'C19 H19 Cl2 Cu N3, C H2 Cl2'
_chemical_formula_sum            'C20 H21 Cl4 Cu N3'
_chemical_formula_weight         508.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.571(2)
_cell_length_b                   10.845(3)
_cell_length_c                   23.991(6)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.52
_cell_volume                     2230.0(10)
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17288
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.061
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7885.
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    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_preparation       298
_exptl_crystal_recrystallization_method 298
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+2.6526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3438
_reflns_number_total             4878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05740b2.cif
_cod_data_source_block           mo_c22h24n3cucl2_0m
_cod_depositor_comments
'Adding full bibliography for 7063109--7063110.cif.'
_cod_original_cell_volume        2229.9(10)
_cod_database_code               7063109
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.879
_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:
 C14(H14A,H14B), C6(H6A,H6B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C3(H3), C8(H8), C17(H17), C19(H19), C2(H2), C18(H18),
 C1(H1), C9(H9), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_res_checksum              75435
_olex2_submission_special_instructions 'No special instructions were received'