Synthesis, crystal structure and antifungal activity of a divalent cobalt(II) complex with uniconazole
Zhang, Yao; Li, Jie; Ren, Guoyu; Qin, Baofu; Ma, Haixia; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616007750

data_2020517
_publ_section_title
;
 Synthesis, crystal structure and antifungal activity of a divalent
 cobalt(II) complex with uniconazole
;
_journal_coeditor_code           OV3075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616007750
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C15 H18 Cl1 N3 O1)4]'
_chemical_formula_moiety         'C60 H72 Cl6 Co N12 O4'
_chemical_formula_sum            'C60 H72 Cl6 Co N12 O4'
_chemical_formula_weight         1296.92
_chemical_name_systematic
Dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)pent-1-en-3-ol]cobalt(II)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.598(4)
_cell_angle_beta                 99.037(5)
_cell_angle_gamma                104.678(4)
_cell_formula_units_Z            1
_cell_length_a                   8.909(2)
_cell_length_b                   13.332(3)
_cell_length_c                   14.920(3)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      2.40
_cell_volume                     1683.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9293
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.330
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3545
_reflns_number_total             6641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3075sup1.cif
_cod_data_source_block           I
_cod_database_code               2020517
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              64025
_shelx_res_checksum              60028
_cod_database_fobs_code 2020517