Synergistic actions between tebuconazole ligand and Cu(ii) cation: reasons for the enhanced antifungal activity of four Cu(ii) complexes based on the fungicide tebuconazole
Li, Jie; Xi, Teng; Yan, Biao; Guan, Yulei; Yang, Mingyan; Song, Jirong; Ma, Haixia; New J. Chem. 39 (2015) 9550–; doi:10.1039/C5NJ01845E

data_7055116
_publ_section_title
;
 Synergistic actions between tebuconazole ligand and Cu(ii) cation:
 reasons for the enhanced antifungal activity of four Cu(ii) complexes
 based on the fungicide tebuconazole
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9550
_journal_paper_doi               10.1039/C5NJ01845E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C36 H50 Cl2 Cu N6 O6'
_chemical_formula_weight         797.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-28 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.229(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.643(3)
_cell_length_b                   21.583(8)
_cell_length_c                   11.460(4)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.61
_cell_volume                     2041.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11023
_diffrn_reflns_theta_full        26.64
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.7790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                2416
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01845e1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055115--7055118.cif.'
_cod_original_cell_volume        2042.1(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7055116