Synthesis, antiradical activity and in vitro cytotoxicity of novel organotin complexes based on 2,6-di-tert-butyl-4-mercaptophenol.
Shpakovsky, D. B.; Banti, C. N.; Mukhatova, E. M.; Gracheva, Yu A.; Osipova, V. P.; Berberova, N. T.; Albov, D. V.; Antonenko, T. A.; Aslanov, L. A.; Milaeva, E. R.; Hadjikakou, S. K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6880–6890; doi:10.1039/c3dt53469c

data_7029567
_publ_section_title
;
 Synthesis, antiradical activity and in vitro cytotoxicity of novel
 organotin complexes based on 2,6-di-tert-butyl-4-mercaptophenol.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6880
_journal_page_last               6890
_journal_paper_doi               10.1039/c3dt53469c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H84 O4 S2 Sn'
_chemical_formula_weight         1004.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7347(2)
_cell_length_b                   10.5189(2)
_cell_length_c                   50.3571(8)
_cell_measurement_reflns_used    18057
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      4
_cell_volume                     5660.36(18)
_computing_cell_refinement       '<i>X--AREA</i>  (STOE & CIE, 2012)'
_computing_data_collection       '<i>X--AREA</i>  (STOE & CIE, 2012)'
_computing_data_reduction        '<i>X--AREA</i>  (STOE & CIE, 2012)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measurement_details      '3520 frames, detector distance = 100 mm'
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.748
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_point_group_measured_fraction_full 0.748
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_min         5.294
_exptl_absorpt_coefficient_mu    4.582
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5380
_reflns_number_total             7890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53469c2.cif
_cod_data_source_block           me7
_cod_database_code               7029567
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.493