Synthesis and Biological Evaluation of Organoruthenium Complexes with Azole Antifungal Agents. First Crystal Structure of a Tioconazole Metal Complex
Kljun, Jakob; Scott, Antony James; Lanišnik Rižner, Tea; Keiser, Jennifer; Turel, Iztok; Organometallics 33 (2014) 1594–; doi:10.1021/om401096y

data_4082792
_publ_section_title
;
 Synthesis and Biological Evaluation of Organoruthenium Complexes with
 Azole Antifungal Agents. First Crystal Structure of a Tioconazole Metal
 Complex
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_paper_doi               10.1021/om401096y
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C26 H27 Cl5 N2 O Ru S'
_chemical_formula_sum            'C26 H27 Cl5 N2 O Ru S'
_chemical_formula_weight         693.88
_chemical_name_common
;
Dichlorido(\h^6^-p-cymene)(tioconazole)ruthenium(II)
;
_chemical_name_systematic
;
Dichlorido(\h^6^-p-isopropyltoluene)(1-(2-((2-chlorothiophen-3-yl)methoxy)-
2-(2,4-dichlorophenyl)ethyl)-1H-imidazole)ruthenium(II)
;
_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
_cell_angle_alpha                87.549(3)
_cell_angle_beta                 71.069(4)
_cell_angle_gamma                64.034(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7745(5)
_cell_length_b                   12.8453(3)
_cell_length_c                   12.8472(6)
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2581
_cell_measurement_theta_min      3.0578
_cell_volume                     1641.16(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                4183
_reflns_number_total             7498
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om401096y_si_002.cif
_cod_data_source_block           mo84
_cod_depositor_comments          'Adding full bibliography for 4082792.cif.'
_cod_original_cell_volume        1641.16(11)
_cod_database_code               4082792