Novel platinum(II) complexes of 3-(aminomethyl)naphthoquinone Mannich bases: synthesis, crystal structure and cytotoxic activities.
Neves, Amanda P.; da Silva, Gustavo B.; Vargas, Maria D.; Pinheiro, Carlos B.; Visentin, Lorenzo do C; Filho, José D B M; Araújo, Ana J; Costa-Lotufo, Letícia V; Pessoa, Cláudia; de Moraes, Manoel O.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10203–10216; doi:10.1039/c0dt00572j

data_7026660
_publ_section_title
;
 Novel platinum(II) complexes of 3-(aminomethyl)naphthoquinone Mannich
 bases: synthesis, crystal structure and cytotoxic activities.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10203
_journal_page_last               10216
_journal_paper_doi               10.1039/c0dt00572j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C40 H40 Cl4 N4 O6 Pt2,(C3H8O)'
_chemical_formula_sum            'C43 H48 Cl4 N4 O7 Pt2'
_chemical_formula_weight         1264.83
_chemical_name_common
;
cis-(2-((butylamino)(pyridin-2-yl)methyl)-3-hydroxy-1,4-
naphthoquinone-N1,N2)dichloroplatinum(ii)
;
_chemical_name_systematic
;
cis-{2-[(butylamino)(pyridin-2-yl)methyl]-3-hydroxy-
1,4-naphthoquinone-N1,N2}dichloroplatinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.106(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5463(6)
_cell_length_b                   13.2528(5)
_cell_length_c                   20.6428(8)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      62.5588
_cell_measurement_theta_min      2.1968
_cell_volume                     4408.7(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'OXFORD-DIFFRACTION GEMINI'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18998
_diffrn_reflns_theta_full        62.65
_diffrn_reflns_theta_max         62.65
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    14.378
_exptl_absorpt_correction_T_max  0.6723
_exptl_absorpt_correction_T_min  0.3274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.9
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisma
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.686
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4728
_reflns_number_total             6877
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt00572j.txt
_cod_data_source_block           rptcl1
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7026660