A new Co^II^ complex of diniconazole: synthesis, crystal structure and antifungal activity
Xi, Teng; Li, Jie; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615016241

data_2020103
_publ_section_title
;
 A new Co^II^ complex of diniconazole: synthesis, crystal structure and
 antifungal activity
;
_journal_coeditor_code           LF3016
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615016241
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Co (C15 H17 Cl2 N3 O1)3 (H2 O1)2] (N1 O3)2, 2H2 O1'
_chemical_formula_moiety
'C60 H72 Cl8 Co N12 O6 2+, 2(N1 O3 -), 2(H2 O1)'
_chemical_formula_sum            'C60 H76 Cl8 Co N14 O14'
_chemical_formula_weight         1559.87
_chemical_name_systematic
'Diaqua[1-(2,4-dichlorophenyl)-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) dinitrate dihydrate'
_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           SHELXL2014/7
_cell_angle_alpha                100.7750(10)
_cell_angle_beta                 98.3230(10)
_cell_angle_gamma                99.4640(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7531(10)
_cell_length_b                   15.2639(19)
_cell_length_c                   16.290(2)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.59
_cell_volume                     1837.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11518
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.294
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             809
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0934P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                5614
_reflns_number_total             6247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3016sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1837.2(4)
_cod_database_code               2020103
_cod_database_fobs_code          2020103
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              12210
_shelx_res_checksum              88283