Comparing electrocatalytic and chemical oxygen reduction reaction by a molecular copper complex
Dutta, Lesa; Das, Avijit; Hasan, Babar; Paria, Sayantan; Mondal, Dhrubajyoti; Chemical Communications 61 (2025) 10158–10161; doi:10.1039/D5CC01491C

data_7134636
_publ_section_title
;
 Comparing electrocatalytic and chemical oxygen reduction reaction by a
 molecular copper complex
;
_journal_issue                   55
_journal_name_full               'Chemical Communications'
_journal_page_first              10158
_journal_page_last               10161
_journal_paper_doi               10.1039/D5CC01491C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C26 H25 Cl2 Cu N3 O6'
_chemical_formula_weight         609.93
_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
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-28 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                70.993(2)
_cell_angle_beta                 85.658(2)
_cell_angle_gamma                72.744(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1916(8)
_cell_length_b                   11.5805(10)
_cell_length_c                   13.7720(12)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     1323.3(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19625
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.057
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.6945.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0553P)^2^+1.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5883
_reflns_number_total             7634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01491c2.cif
_cod_data_source_block           block_Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_structure_solution' was replaced with
'_computing_structure_solution'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134636--7134637.cif.
;
_cod_database_code               7134636
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.900
_geom_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.
;
_shelx_res_checksum              69812
_shelx_hkl_checksum              35492