A copper(ii) coordination compound under water-oxidation reaction at neutral conditions: decomposition on the counter electrode
Mousazade, Younes; Nandy, Subhajit; Bikas, Rahman; Aleshkevych, Pavlo; Chae, Keun Hwa; Siczek, Milosz; Lis, Tadeusz; Allakhverdiev, Suleyman I.; Najafpour, Mohammad Mahdi; Dalton Transactions  (2022) –; doi:10.1039/D2DT01572B

data_7710789
_publ_section_title
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 A copper(ii) coordination compound under water-oxidation reaction at
 neutral conditions: decomposition on the counter electrode
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01572B
_journal_year                    2022
_chemical_formula_moiety
'C30 H24 Cu N6 O6, 2(N O3), 0.5(C2 H6 O), 0.75(H2 O)'
_chemical_formula_sum            'C31 H28.5 Cu N8 O13.25'
_chemical_formula_weight         788.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.800(4)
_cell_length_b                   21.718(7)
_cell_length_c                   24.685(7)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.98
_cell_volume                     6837(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlis CCD, 2010'
_computing_data_reduction        'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.8b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17274
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             17274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01572b2.cif
_cod_data_source_block           yonesa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H28.50 Cu N8 O13.25'
_cod_database_code               7710789
_shelx_shelxl_version_number     2018/1
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              83809
_shelx_hkl_checksum              92959