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_7218574
_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_moiety         'C29 H26 N2 O6 Sn'
_chemical_formula_sum            'C29 H26 N2 O6 Sn'
_chemical_formula_weight         617.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 77.875(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.837(4)
_cell_length_b                   13.099(5)
_cell_length_c                   21.032(8)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.52
_cell_volume                     2649.6(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.2008
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25489
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.354
_diffrn_reflns_theta_min         0.990
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2009/1, Sheldrick, G.M., (2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.193
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 2169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.75(4)
_refine_ls_extinction_coef       0.0157(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0855
_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^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6769
_reflns_number_total             11790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra10487k1.cif
_cod_data_source_block           MS54PH3
_cod_original_cell_volume        2649.7(17)
_cod_database_code               7218574
_shelxl_version_number           2013-4
_shelx_res_checksum              34108