Structure–function correlation of mononuclear nonheme copper(ii) compounds based on a ligand backbone effect and phenoxazinone synthase activity
Harmalkar, Sarvesh S.; Chari, Vishnu R.; Kunkalekar, Rohan K.; Dhuri, Sunder N.; New Journal of Chemistry 47 (2023) 1852–1860; doi:10.1039/D2NJ04859K

data_7062117
_publ_section_title
;
 Structure--function correlation of mononuclear nonheme copper(ii)
 compounds based on a ligand backbone effect and phenoxazinone synthase
 activity
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1852
_journal_page_last               1860
_journal_paper_doi               10.1039/D2NJ04859K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C25 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         659.97
_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_block_doi                 10.5517/ccdc.csd.cc28c0h5
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6168(3)
_cell_length_b                   19.1651(7)
_cell_length_c                   16.7109(7)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.81
_cell_volume                     2755.31(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6657
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0781P)^2^+1.9043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4498
_reflns_number_total             5615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04859k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062117--7062118.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062117
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70823