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_7710981
_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            'C36 H33 Cl O2 P2 S4 Sn'
_chemical_formula_weight         841.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.622(2)
_cell_length_b                   11.0930(7)
_cell_length_c                   17.1001(9)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.97
_cell_volume                     7705.6(7)
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105525
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8771.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            VIOLET-RED
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 6372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+12.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                14326
_reflns_number_total             15071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01127a2.cif
_cod_data_source_block           mo_ss_sndbptf2_4_0ma_a_sq
_cod_original_cell_volume        7705.7(8)
_cod_database_code               7710981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              585
_shelx_hkl_checksum              17299
_shelx_fab_checksum              55222