Syntheses and characterization of monobasic tridentate Cu(ii) Schiff-base complexes for efficient oxidation of 3,5-di-tert-butylcatechol and oxidative bromination of organic substrates
Kumari, Sweta; Mahato, Arun Kumar; Maurya, Abhishek; Singh, Vijay Kumar; Kesharwani, Neha; Kachhap, Payal; Koshevoy, Igor O.; Haldar, Chanchal; New J. Chem. 41 (2017) 13625–13646; doi:10.1039/C7NJ00957G

data_7056694
_publ_section_title
;
 Syntheses and characterization of monobasic tridentate Cu(ii) Schiff-base
 complexes for efficient oxidation of 3,5-di-tert-butylcatechol and
 oxidative bromination of organic substrates
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13625
_journal_page_last               13646
_journal_paper_doi               10.1039/C7NJ00957G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C13 H19 Cl2 Cu N3 O'
_chemical_formula_sum            'C13 H19 Cl2 Cu N3 O'
_chemical_formula_weight         367.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.4010(10)
_cell_angle_beta                 91.0350(10)
_cell_angle_gamma                107.506(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8119(4)
_cell_length_b                   13.0851(4)
_cell_length_c                   13.4912(4)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.80
_cell_measurement_theta_min      2.78
_cell_volume                     1988.13(11)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44563
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.679
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, isopropanol'
_exptl_crystal_size_max          0.721
_exptl_crystal_size_mid          0.688
_exptl_crystal_size_min          0.278
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10782
_reflns_number_total             14061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00957g2.cif
_cod_data_source_block           shelx
_cod_database_code               7056694
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.703
_shelx_res_checksum              66142
_shelx_fab_checksum              44083