Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced antifungal activities
Li, Jie; Zhang, Yao; Yang, Mingyan; Ma, Haixia; RSC Adv. 7 (2017) 33364–; doi:10.1039/C7RA03629A

data_7228615
_publ_section_title
;
 Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced
 antifungal activities
;
_journal_issue                   53
_journal_name_full               'RSC Adv.'
_journal_page_first              33364
_journal_paper_doi               10.1039/C7RA03629A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C68 H104 Cl6 Co N12 O8'
_chemical_formula_weight         1489.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-04 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.275(6)
_cell_angle_beta                 95.615(6)
_cell_angle_gamma                101.926(6)
_cell_formula_units_Z            1
_cell_length_a                   9.427(3)
_cell_length_b                   14.221(5)
_cell_length_c                   15.414(5)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.39
_cell_volume                     2008.3(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9940
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                3305
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra03629a1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228615