Ligand-driven redox transformations and catalytic activities of mononuclear copper complexes: structural and spectroscopic insights.
Rakshit, Soumen; Mitra, Jyotirmoy; Saha, Rajat; Maji, Ram Chandra; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13215–13227; doi:10.1039/d5dt01511a

data_7719195
_publ_section_title
;
 Ligand-driven redox transformations and catalytic activities of
 mononuclear copper complexes: structural and spectroscopic insights.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13215
_journal_page_last               13227
_journal_paper_doi               10.1039/d5dt01511a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H50 Cl2 Cu N6 O11'
_chemical_formula_sum            'C46 H50 Cl2 Cu N6 O11'
_chemical_formula_weight         997.36
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                73.061(9)
_cell_angle_beta                 81.023(9)
_cell_angle_gamma                72.684(9)
_cell_formula_units_Z            2
_cell_length_a                   11.740(3)
_cell_length_b                   13.786(4)
_cell_length_c                   16.024(5)
_cell_measurement_reflns_used    17500
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      28.538
_cell_measurement_theta_min      2.338
_cell_volume                     2361.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17500
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.538
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.920
_exptl_transmission_factor_min   0.890
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1695P)^2^+1.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.3298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5212
_reflns_number_total             10908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01511a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719193--7719197.cif.'
_cod_database_code               7719195
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12487
_shelx_hkl_checksum              23672