Cu(I) complexes obtained <i>via</i> spontaneous reduction of Cu(II) complexes supported by designed bidentate ligands: bioinspired Cu(I) based catalysts for aromatic hydroxylation.
Kumari, Sheela; Muthuramalingam, Sethuraman; Dhara, Ashish Kumar; Singh, U. P.; Mayilmurugan, Ramasamy; Ghosh, Kaushik; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13829–13839; doi:10.1039/d0dt02413a

data_7705277
_publ_section_title
;
 Cu(I) complexes obtained <i>via</i> spontaneous reduction of Cu(II)
 complexes supported by designed bidentate ligands: bioinspired Cu(I)
 based catalysts for aromatic hydroxylation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13829
_journal_page_last               13839
_journal_paper_doi               10.1039/d0dt02413a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H38 Cu N6, Cl O4'
_chemical_formula_sum            'C48 H38 Cl Cu N6 O4'
_chemical_formula_weight         861.84
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-06-06 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.754(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3221(3)
_cell_length_b                   18.2014(6)
_cell_length_c                   18.6062(6)
_cell_measurement_reflns_used    11883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7360
_cell_measurement_theta_min      3.5000
_cell_volume                     4134.8(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.539
_diffrn_reflns_theta_min         3.337
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       none
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0478P)^2^+2.2437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7380
_reflns_number_total             11564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02413a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7705277.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705277
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              37855