Organotin(IV) carboxylate derivatives as a new addition to anticancer and antileishmanial agents: Design, physicochemical characterization and interaction with Salmon sperm DNA
Sirajuddin, Muhammad -; Ali, Saqib; McKee, Vickie; Zaib, Sumera; Iqbal, Jamshed; RSC Adv.  (2014) –; doi:10.1039/C4RA10487K

data_7218572
_publ_section_title
;
 Organotin(IV) carboxylate derivatives as a new addition to anticancer and
 antileishmanial agents: Design, physicochemical characterization and
 interaction with Salmon sperm DNA
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10487K
_journal_year                    2014
_chemical_formula_sum            'C14 H20 N2 O6 Sn'
_chemical_formula_weight         431.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                88.257(4)
_cell_angle_beta                 83.081(4)
_cell_angle_gamma                74.025(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9109(5)
_cell_length_b                   7.9252(5)
_cell_length_c                   14.3797(10)
_cell_measurement_temperature    296(2)
_cell_volume                     860.41(10)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13549
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_min         1.426
_exptl_absorpt_coefficient_mu    1.515
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 1960 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0189P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.698
_reflns_number_gt                5375
_reflns_number_total             6976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra10487k1.cif
_cod_data_source_block           MS54M3
_cod_database_code               7218572
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.751
_shelxl_version_number           2012-9
_shelx_res_checksum              40882