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_7223366
_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_sum            'C111 N5 O12 Se5 Sn4'
_chemical_formula_weight         2464.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.594(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0757(13)
_cell_length_b                   16.4218(11)
_cell_length_c                   36.968(3)
_cell_measurement_reflns_used    3192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4067
_cell_measurement_theta_min      2.5369
_cell_volume                     12682.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_sigmaI/netI    0.2398
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            45659
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         22320
_refine_ls_number_restraints     2664
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2842
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1628P)^2^+122.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.4108
_reflns_number_gt                7442
_reflns_number_total             22320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18445b2.cif
_cod_data_source_block           liu20120307b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        12682.4(15)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7223366