Studies of effect of molecular structure and alkyl groups bound with tin(IV) on their cytotoxicity of organotin(IV) 2-phenyl-4-selenazole carboxylates
Hong, Min; Yang, Yuanguang; Li, Chuan; Chang, Guoliang; Li, Dacheng; Li, Chenzhong; RSC Adv.  (2015) –; doi:10.1039/C5RA18445B

data_7223368
_publ_section_title
;
 Studies of effect of molecular structure and alkyl groups bound with
 tin(IV) on their cytotoxicity of organotin(IV) 2-phenyl-4-selenazole
 carboxylates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18445B
_journal_year                    2015
_chemical_formula_moiety
'C28 H36 Cl2 N2 O6 Se2 Sn4, C25.8 H29.41 Cl2 N2 O6 Se2 Sn4'
_chemical_formula_sum            'C53.8 H65.4 Cl4 N4 O12 Se4 Sn8'
_chemical_formula_weight         2367.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.5950(10)
_cell_angle_beta                 92.3480(10)
_cell_angle_gamma                112.045(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9295(5)
_cell_length_b                   14.0488(6)
_cell_length_c                   14.6562(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1957.69(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.646
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     1551
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0470P)^2^+4.7332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5510
_reflns_number_total             7161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra18445b2.cif
_cod_data_source_block           111127d
_cod_original_formula_sum        'C53.80 H65.40 Cl4 N4 O12 Se4 Sn8'
_cod_database_code               7223368
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.421
_shelx_estimated_absorpt_t_min   0.270
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15'-C16'
 1.5 with sigma of 0.01
 C18'-C19'
 1.48 with sigma of 0.01
 C15'-O4' = C15'-O5'
 1.23 with sigma of 0.02
 Se2'-C17' = Se2'-C18'
 1.9 with sigma of 0.01
 C16'-C17' = C16'-N2' = N2'-C18'
 1.39 with sigma of 0.01
 C19'-C21' = C21'-C23' = C23'-C19' = C20'-C22' = C22'-C24' = C24'-C20'
 2.38 with sigma of 0.02
 C19'-C20' = C20'-C21' = C21'-C22' = C22'-C23' = C23'-C24' = C24'-C19'
 1.39 with sigma of 0.01
 C15-C16
 1.5 with sigma of 0.01
 C18-C19
 1.48 with sigma of 0.01
 C15-O4 = C15-O5
 1.23 with sigma of 0.02
 Se2-C17 = Se2-C18
 1.9 with sigma of 0.01
 C16-C17 = C16-N2 = N2-C18
 1.39 with sigma of 0.01
 C19-C21 = C21-C23 = C23-C19 = C20-C22 = C22-C24 = C24-C20
 2.38 with sigma of 0.02
 C19-C20 = C20-C21 = C21-C22 = C22-C23 = C23-C24 = C24-C19
 1.39 with sigma of 0.01
3. Restrained planarity
 Se2, C15, C16, C17, C18, C19
 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C15' \\sim C16' \\sim C17' \\sim C18' \\sim
C19' \\sim C20' \\sim C21' \\sim C22' \\sim C23' \\sim C24' \\sim O1 \\sim O2
\\sim O3 \\sim O4 \\sim O5 \\sim O4' \\sim O5' \\sim O6 \\sim N1 \\sim N2 \\sim
N2': within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Se2) = Uanis(Se2')
5. Others
 Sof(Se2')=Sof(Cl2')=Sof(N2')=Sof(O4')=Sof(O5')=Sof(C15')=Sof(C16')=Sof(C17')=
 Sof(H17')=Sof(C18')=Sof(C19')=Sof(C20')=Sof(H20')=Sof(C21')=Sof(H21')=
 Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(H24')=1-FVAR(1)
 Sof(Se2)=Sof(Cl2)=Sof(N2)=Sof(O4)=Sof(O5)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C17'(H17'), C20'(H20'), C21'(H21'),
 C22'(H22'), C23'(H23'), C24'(H24')
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'