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_7719193
_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         'C39 H54 Cu N4, Cl O4'
_chemical_formula_sum            'C39 H54 Cl Cu N4 O4'
_chemical_formula_weight         741.85
_chemical_properties_physical
Moisture-sensitive,Heat-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-14 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.064(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1688(9)
_cell_length_b                   11.1127(5)
_cell_length_c                   21.8455(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.28
_cell_volume                     4024.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47886
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.172
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1382 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9013.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0745P)^2^+2.5304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5769
_reflns_number_total             8883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01511a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719193--7719197.cif.'
_cod_database_code               7719193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.829
_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. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2(0.85) H2A(0.85)
 H2B(0.85) H2C(0.85) C3(0.3) H3A(0.3) H3B(0.3) H3C(0.3) C39A(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.6) H38A(0.6)
 H38B(0.6) H38C(0.6) C39(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C38A(0.4) H38D(0.4)
 H38E(0.4) H38F(0.4) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5) C2A(0.15)
 H2AA(0.15) H2AB(0.15) H2AC(0.15) C3A(0.7) H3AA(0.7) H3AB(0.7) H3AC(0.7)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C27(H27A,
 H27B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C29(H29), C32(H32), C31(H31), C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39A(H39A,H39B,H39C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39D,H39E,H39F), C38A(H38D,H38E,H38F),
 C37A(H37D,H37E,H37F), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              7251
_shelx_hkl_checksum              36783
_olex2_submission_special_instructions 'No special instructions were received'