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_7026659
_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         'C21 H21 N4 O4 Pt, N O3,3.5(H2 O)'
_chemical_formula_sum            'C21 H28 N5 O10.5 Pt'
_chemical_formula_weight         713.5
_chemical_name_common
;
cis-diamine(2-((furfurylamino)(pyridin-2-yl)methyl)-3-hydroxy-
1,4-naphthoquinonato-N1,N2)platinum(ii) nitrate
;
_chemical_name_systematic
;
cis-diamine{2-[(furfurylamino)(pyridin-2-yl)methyl]-3-hydroxy-
1,4-naphthoquinonato-N1,N2}platinum(II) nitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 122.01
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.7768(12)
_cell_length_b                   9.4926(2)
_cell_length_c                   19.6173(14)
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.1613
_cell_measurement_theta_min      2.6495
_cell_volume                     5017.7(4)
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'OXFORD-DIFFRACTION GEMINI'
_diffrn_measurement_method       '\w scan'
_diffrn_orient_matrix_UB_11      -0.0056767058
_diffrn_orient_matrix_UB_12      -0.0127467582
_diffrn_orient_matrix_UB_13      0.0730415594
_diffrn_orient_matrix_UB_21      -0.0560201434
_diffrn_orient_matrix_UB_22      -0.0270829258
_diffrn_orient_matrix_UB_23      -0.0569055816
_diffrn_orient_matrix_UB_31      0.0099517056
_diffrn_orient_matrix_UB_32      -0.1599484047
_diffrn_orient_matrix_UB_33      0.0038053168
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11925
_diffrn_reflns_theta_full        66.26
_diffrn_reflns_theta_max         66.26
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    11.058
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
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)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisma
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.764
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0898P)^2^+34.9679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3391
_reflns_number_total             4197
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt00572j.txt
_cod_data_source_block           rpa6
_cod_original_cell_volume        5018.0(4)
_cod_original_formula_sum        'C21 H28 N5 O10.50 Pt'
_cod_database_code               7026659