Mononuclear copper(ii) Schiff base complexes as effective models for phenoxazinone synthase
Thennarasu, Abinaya Sushana; Mohammed, Thasnim P.; Sankaralingam, Muniyandi; New Journal of Chemistry 46 (2022) 21684–21694; doi:10.1039/D2NJ03934F

data_7061976
_publ_section_title
;
 Mononuclear copper(ii) Schiff base complexes as effective models for
 phenoxazinone synthase
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21684
_journal_page_last               21694
_journal_paper_doi               10.1039/D2NJ03934F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C17 H15 Br Cu N3 O S'
_chemical_formula_weight         452.83
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-08 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.534(8)
_cell_length_b                   13.267(10)
_cell_length_c                   14.527(14)
_cell_measurement_reflns_used    28371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      2.100
_cell_volume                     1798(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    3.562
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       needls
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0444P)^2^+1.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3379
_reflns_number_total             4449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03934f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061976.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061976
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              78674