<i>cis</i>-[(4<i>R</i>,5<i>R</i>)-4,5-Bis(aminomethyl)-2,2-dimethyl-1,3-dioxolane-<i>N</i>,<i>N</i>'](malonato-<i>O</i>,<i>O</i>')platinum(II), an anticancer agent
Cho, Sang Woo; Cho, Yongkee; Kim, Dae-Kee; Shin, Whanchul; Acta Crystallographica Section C 56 (2000) 653–654; doi:10.1107/S0108270100003577

data_2011020
_publ_section_title
;<i>cis</i>-[(4<i>R</i>,5<i>R</i>)-4,5-Bis(aminomethyl)-2,2-dimethyl-1,3-dioxolane-<i>N</i>,<i>N</i>'](malonato-<i>O</i>,<i>O</i>')platinum(II),
 an anticancer agent
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              653
_journal_page_last               654
_journal_paper_doi               10.1107/S0108270100003577
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt (C3 H2 O4) (C7 H16 N2 O2)]'
_chemical_formula_moiety         'C10 H18 N2 O6 Pt'
_chemical_formula_sum            'C10 H18 N2 O6 Pt'
_chemical_formula_weight         457.35
_chemical_name_systematic
;
  cis-(Malonato)[(4R,5R)-4,5-bis(aminomethyl)-2,2-dimethyl-
  1,3-dioxolane]platinum(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'SHELXL97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.96(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.092(8)
_cell_length_b                   30.78(3)
_cell_length_c                   7.126(7)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     1386(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Yoon et al., 1994)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Rigaku AFC4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3891
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.145
_exptl_absorpt_correction_T_max  .218
_exptl_absorpt_correction_T_min  .054
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         '2.026 [0.82 \%A from Pt]'
_refine_diff_density_min         '-2.540 [0.81 \%A from Pt]'
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '0.07(3), 219 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+10.8830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2954
_reflns_number_total             3465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1028.cif
_cod_data_source_block           I
_cod_original_cell_volume        1386(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011020
_cod_database_fobs_code          2011020