Investigation of cobalt(III)-tpa complexes as potential bioreductively activated carriers for naphthoquinone-based drugs
Lanznaster, Mauricio; da Silva, Aline Farias Moreira; Vital, Renata de Uzeda; Martins, Daniela de Luna; Rocha, David Rodrigues; Ferreira, Glaucio Braga; Camargos-Resende, Jackson A. L.; New J. Chem. 41 (2017) 14960–14965; doi:10.1039/C7NJ03072J

data_7056719
_publ_section_title
;
 Investigation of cobalt(III)-tpa complexes as potential bioreductively
 activated carriers for naphthoquinone-based drugs
;
_journal_issue                   24
_journal_name_full               'New J. Chem.'
_journal_page_first              14960
_journal_page_last               14965
_journal_paper_doi               10.1039/C7NJ03072J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C29 H25 Co N4 O3, 2(F6 P), H2 O'
_chemical_formula_sum            'C29 H27 Co F12 N4 O4 P2'
_chemical_formula_weight         844.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.875(6)
_cell_length_b                   16.909(3)
_cell_length_c                   14.799(3)
_cell_measurement_reflns_used    41912
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.50
_cell_volume                     6922(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kapp CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.514
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0771 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.8748. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+27.6757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4555
_reflns_number_total             6554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03072j2.cif
_cod_data_source_block           cotpit
_cod_database_code               7056719
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) H2WA(0.5) H2WB(0.5)
 Fixed X: O1W(0.65413) O2W(0.5)
 Fixed Y: O1W(0.09819) O2W(0.01965)
 Fixed Z: O1W(0.38302) O2W(-0.25)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C36(H36A,H36B), C46(H46A,H46B)
3.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C21(H21), C22(H22), C23(H23), C24(H24),
 C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44)
;
_shelx_res_checksum              88210
_olex2_submission_special_instructions 'No special instructions were received'