Triazine-based mononuclear copper(ii) cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities
Roy, Indrajit; Muley, Arabinda; Mathur, Shobhit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath; New Journal of Chemistry 48 (2024) 11647–11661; doi:10.1039/D4NJ01025F

data_7063189
_publ_section_title
;
 Triazine-based mononuclear copper(ii) cis-dichloro and dibromo complexes
 as functional biomimetic model systems for phenoxazinone synthase and
 catecholase activities
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11647
_journal_page_last               11661
_journal_paper_doi               10.1039/D4NJ01025F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C15 H14 Br2 Cu N6, H2 O'
_chemical_formula_sum            'C15 H16 Br2 Cu N6 O'
_chemical_formula_weight         519.70
_chemical_name_systematic        dmdptz-Cu-Br2
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.08(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.651(11)
_cell_length_b                   8.625(8)
_cell_length_c                   17.945(16)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.62
_cell_volume                     1801(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16504
_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         26.731
_diffrn_reflns_theta_min         2.273
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.667
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.7209.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_recrystallization_method 'Using vapour diffusion methode'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+5.5932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2335
_reflns_number_total             3815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01025f2.cif
_cod_data_source_block           mo_snm_ir_dmdptzcubr2_4_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063188--7063189.cif.'
_cod_database_code               7063189
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1D(0.117) H1E(0.117) H7(0.041) H10(0.045) H8(0.05) H9(0.051)
 H11(0.052) H12(0.06) H14(0.056) H1A(0.079) H1B(0.079) H1C(0.079) H2A(0.084)
 H2B(0.084) H2C(0.084) H13(0.063)
 Fixed X: H1D(0.46687) H1E(0.525849) H7(0.710098) H10(0.895853) H8(0.776794)
 H9(0.870077) H11(0.934841) H12(0.937712) H14(0.754649) H1A(0.47496)
 H1B(0.553576) H1C(0.599001) H2A(0.625809) H2B(0.543086) H2C(0.498287)
 H13(0.850501)
 Fixed Y: H1D(1.448863) H1E(1.34144) H7(0.379848) H10(0.096678) H8(0.129914)
 H9(-0.01145) H11(0.540217) H12(0.772555) H14(0.964813) H1A(0.999985)
 H1B(1.104147) H1C(1.044107) H2A(0.798439) H2B(0.941877) H2C(0.778544)
 H13(0.986737)
 Fixed Z: H1D(0.422205) H1E(0.462743) H7(0.265202) H10(0.451299) H8(0.239577)
 H9(0.333603) H11(0.687455) H12(0.751935) H14(0.581975) H1A(0.387604)
 H1B(0.340072) H1C(0.418677) H2A(0.238209) H2B(0.236879) H2C(0.260318)
 H13(0.697646)
;
_shelx_res_checksum              3389
_olex2_exptl_crystal_mounting_method 'onto a nylon loop'
_olex2_submission_original_sample_id SNM-IR-dmdptz-Cu-Br2
_olex2_submission_special_instructions 'No special instructions were received'