Investigation of cobalt(iii)-triazole systems as prototypes for hypoxia-activated drug delivery.
de Souza, Isabela Cristina Aguiar; Faro, Leticia Villafranca; Pinheiro, Carlos Basilio; Gonzaga, Daniel Tadeu Gomes; da Silva, Fernando de Carvalho; Ferreira, Vitor Francisco; Miranda, Fabio da Silva; Scarpellini, Marciela; Lanznaster, Mauricio; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13671–13674; doi:10.1039/c6dt02456d

data_7040086
_publ_section_title
;
 Investigation of cobalt(iii)-triazole systems as prototypes for
 hypoxia-activated drug delivery.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13671
_journal_page_last               13674
_journal_paper_doi               10.1039/c6dt02456d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C23 H25 Co N8 O, 2(Cl O4), 0.6(C2 H3 N), 0.8(O)'
_chemical_formula_sum            'C24.2 H26.8 Cl2 Co N8.6 O9.8'
_chemical_formula_weight         724.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-06-17T10:11:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.579(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4893(16)
_cell_length_b                   14.2294(17)
_cell_length_c                   13.3861(12)
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.585
_cell_measurement_theta_min      2.113
_cell_volume                     2940.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_publication_material  'WinGX 2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333186
_diffrn_orient_matrix_UB_12      -0.0342998
_diffrn_orient_matrix_UB_13      -0.0132167
_diffrn_orient_matrix_UB_21      0.0003467
_diffrn_orient_matrix_UB_22      0.0013068
_diffrn_orient_matrix_UB_23      0.0531087
_diffrn_orient_matrix_UB_31      -0.031686
_diffrn_orient_matrix_UB_32      0.0360977
_diffrn_orient_matrix_UB_33      -0.014495
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33056
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             1486
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+15.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0
_reflns_number_gt                4555
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02456d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7040086.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24.20 H26.80 Cl2 Co N8.60 O9.80'
_cod_database_code               7040086
_solvent_exptl_crystal_recrystallization_method Acetonitrile