Toward a Novel Metal-Based Chemotherapy against Tropical Diseases. 6. Synthesis and Characterization of New Copper(II) and Gold(I) Clotrimazole and Ketoconazole Complexes and Evaluation of Their Activity against Trypanosoma cruzi
Maribel Navarro; Efren J. Cisneros-Fajardo; Teresa Lehmann; Roberto A. Sánchez-Delgado; Reinaldo Atencio; Pedro Silva; Renee Lira; Julio A. Urbina; Inorganic Chemistry 40 (2001) 6879–6884; doi:10.1021/ic0103087

data_4320752
_publ_contact_author
;

      Dr. Maribel Navarro

      Instituto Venezolano de Investigaciones Cient\'ificas (IVIC)

      Centro de Qu\'imica

      Apartado 21827

      Caracas 1020A

      Venezuela

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_publ_contact_author_email       mnavarro@ivic.ve
_publ_contact_author_fax         +58-2-504-1350
_publ_contact_author_phone       +58-2-504-1642
_publ_section_title
;
 Toward a Novel Metal-Based Chemotherapy against Tropical Diseases. 6.
 Synthesis and Characterization of New Copper(II) and Gold(I) Clotrimazole
 and Ketoconazole Complexes and Evaluation of Their Activity against
 Trypanosoma cruzi
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6879
_journal_page_last               6884
_journal_paper_doi               10.1021/ic0103087
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C88 H68 N8 Cl4, Cl2, C0.66 H1.22 Cl1.22'
_chemical_formula_sum            'C88.66 H69.32 Cl7.32 Cu N8 O'
_chemical_formula_weight         1585.80
_chemical_name_systematic
;

 ?

;
_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
_cell_angle_alpha                110.43(2)
_cell_angle_beta                 100.670(15)
_cell_angle_gamma                66.623(15)
_cell_formula_units_Z            1
_cell_length_a                   12.773(2)
_cell_length_b                   15.326(4)
_cell_length_c                   11.641(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      10.35
_cell_volume                     1957.3(8)
_computing_cell_refinement
;

MSC/AFC Diffractometer Control Software (Molecular

Structure Corporation, 1993a).

;
_computing_data_collection
;

MSC/AFC Diffractometer Control Software (Molecular

Structure Corporation, 1993a).

;
_computing_data_reduction
;

TEXSAN (Molecular Structure Corporation, 1993b).

;
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       \w-2\q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7236
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       irregular
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0019(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.5276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2373
_refine_ls_wR_factor_obs         0.1783
_reflns_number_observed          3967
_reflns_number_total             6896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0103087.cif
_cod_data_source_block           mnav4p-[Cu(CTZ)4]Cl2.0.66CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.5276P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.5276P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1957.4(7)
_cod_database_code               4320752
_cod_database_fobs_code          4320752