Cytotoxic Effects of Halogenated Tin Phosphinoyldithioformate Complexes Against Several Cancer Cell Lines
Balogová, Michaela; Sharma, Shubham; Cherek, Paulina; Ólafsson, Sigurjon N.; Jónsdóttir, Sigríður; Ogmundsdottir, Helga M.; Damodaran, Krishna K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01127A

data_7710980
_publ_section_title
;
 Cytotoxic Effects of Halogenated Tin Phosphinoyldithioformate Complexes
 Against Several Cancer Cell Lines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01127A
_journal_year                    2022
_chemical_formula_sum            'C22 H22 Br O P S2 Sn'
_chemical_formula_weight         596.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8987(7)
_cell_length_b                   14.6186(11)
_cell_length_c                   14.7512(10)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.09
_cell_volume                     2349.4(3)
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         3.094
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8067.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       DIAMOND
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+3.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4623
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01127a2.cif
_cod_data_source_block           mo_SS_SnDBPTF1_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710980
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.771
_shelx_res_checksum              74335
_shelx_hkl_checksum              4854