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_7063188
_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 Cl2 Cu N6, C H4 O'
_chemical_formula_sum            'C16 H18 Cl2 Cu N6 O'
_chemical_formula_weight         444.80
_chemical_name_systematic        dmdptz-CuCl2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                71.309(3)
_cell_angle_beta                 73.300(3)
_cell_angle_gamma                76.991(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2703(7)
_cell_length_b                   9.9089(10)
_cell_length_c                   12.7807(13)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.39
_cell_volume                     940.02(16)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         2.393
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0890 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.7740.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_preparation       'Using methanol solvent'
_exptl_crystal_recrystallization_method
'Using vapore diffusion methode by dissolving in methanol solvent'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0421P)^2^+0.5170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3771
_reflns_number_total             4191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01025f2.cif
_cod_data_source_block           mo_snm_ir_exp59_3_0m
_cod_depositor_comments
'Adding full bibliography for 7063188--7063189.cif.'
_cod_database_code               7063188
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C7(H7), C9(H9), C8(H8), C12(H12), C13(H13), C11(H11)
1.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C)
1.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              74376
_olex2_exptl_crystal_mounting_method 'mounted onto a nylon loop'
_olex2_submission_original_sample_id SMN-IR-dmdptz-CuCl2
_olex2_submission_special_instructions 'No special instructions were received'