Synthesis, structural characterization and in vitro antiproliferative effects of novel organotin(iv) compounds with nicotinate and isonicotinate moieties on carcinoma cells
Vieriu, Sabina-Mădălina; Someşan, Adrian-Alexandru; Silvestru, Cristian; Licarete, Emilia; Banciu, Manuela; Varga, Richard A.; New Journal of Chemistry 45 (2021) 1020–1028; doi:10.1039/D0NJ05069E

data_7060192
_publ_section_title
;
 Synthesis, structural characterization and in vitro antiproliferative
 effects of novel organotin(iv) compounds with nicotinate and
 isonicotinate moieties on carcinoma cells
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1020
_journal_page_last               1028
_journal_paper_doi               10.1039/D0NJ05069E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C17 H19 N O4 Sn'
_chemical_formula_weight         420.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.291(4)
_cell_angle_beta                 107.472(4)
_cell_angle_gamma                91.291(4)
_cell_formula_units_Z            2
_cell_length_a                   9.142(2)
_cell_length_b                   9.455(2)
_cell_length_c                   11.142(3)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.23
_cell_volume                     885.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7789
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0385P)^2^+0.3363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2821
_reflns_number_total             3118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05069e2.cif
_cod_data_source_block           776r
_cod_depositor_comments
'Adding full bibliography for 7060192--7060195.cif.'
_cod_original_cell_volume        885.3(3)
_cod_database_code               7060192
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              75432