Lawsone Dimerization in Cobalt(III) Complexes toward the Design of New Prototypes of Bioreductive Prodrugs
Francisco L. S. Bustamante; Julia M. Metello; Frederico A. V. de Castro; Carlos B. Pinheiro; Marcos D. Pereira; Mauricio Lanznaster; Inorganic Chemistry 52 (2013) 1167–1169; doi:10.1021/ic302175t

data_4333695
_publ_contact_author_address
;
Instituto de Qu\'imica, Universidade Federal Fluminense, 
Outeiro S. Jo\~ao Batista S/N, 24020-141 Niter\'oi, RJ, Brazil
;
_publ_contact_author_email       ml@id.uff.br
_publ_contact_author_fax         +55(21)2629-2169
_publ_contact_author_name        'Lanznaster, Mauricio'
_publ_section_title
;
 Lawsone Dimerization in Cobalt(III) Complexes toward the Design of New
 Prototypes of Bioreductive Prodrugs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1167
_journal_page_last               1169
_journal_paper_doi               10.1021/ic302175t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C34 H26 Co N4 O6,B1 F4, H2 O'
_chemical_formula_sum            'C34 H28 B Co F4 N4 O7'
_chemical_formula_weight         750.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-10-04T09:36:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-10-04 # Formatted by publCIF
;
_cell_angle_alpha                100.557(2)
_cell_angle_beta                 98.626(2)
_cell_angle_gamma                108.557(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8632(3)
_cell_length_b                   12.1049(3)
_cell_length_c                   14.5903(4)
_cell_measurement_reflns_used    14637
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      65.4146
_cell_measurement_theta_min      3.1584
_cell_volume                     1582.39(8)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28237
_diffrn_reflns_theta_full        65.52
_diffrn_reflns_theta_max         65.4146
_diffrn_reflns_theta_min         3.1584
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       primatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2155
_exptl_crystal_size_mid          0.1529
_exptl_crystal_size_min          0.0896
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0577P)^2^+0.5179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4525
_reflns_number_total             5355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302175t_si_002.cif
_cod_data_source_block           cobhqn-130k
_cod_database_code               4333695