Co(ii/iii), Ni(ii) and Cu(ii) complexes with a pyrazole-functionalized 1,3,5-triazopentadiene: synthesis, structure and application in the oxidation of styrene to benzaldehyde
Mahmudov, Ibadulla; Gurbanov, Atash V.; Martins, Luísa M. D. R. S.; Abdullayev, Yusif; Sujayev, Afsun; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; New Journal of Chemistry 47 (2023) 10826–10833; doi:10.1039/D3NJ01120H

data_7062468
_publ_section_title
;
 Co(ii/iii), Ni(ii) and Cu(ii) complexes with a pyrazole-functionalized
 1,3,5-triazopentadiene: synthesis, structure and application in the
 oxidation of styrene to benzaldehyde
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10826
_journal_page_last               10833
_journal_paper_doi               10.1039/D3NJ01120H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C5 H9 Cl3 Cu N6, H2 O'
_chemical_formula_sum            'C5 H11 Cl3 Cu N6 O'
_chemical_formula_weight         341.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-07-31 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.7980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   8.71870(10)
_cell_length_c                   13.6691(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.54
_cell_volume                     2419.01(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18691
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0214P)^2^+3.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2382
_reflns_number_total             2465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01120h2.cif
_cod_data_source_block           MEP146
_cod_depositor_comments
'Adding full bibliography for 7062466--7062469.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062468
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              16732