Reactions of diorganotin(IV) oxides with isatin 3- and 2-thiosemicarbazones and with isatin 2,3-bis(thiosemicarbazone): influence of diphenyldithiophosphinic acid (isatin = 1H-indole-2,3-dione)
Casas, José S.; Castiñeiras, Alfonso; Rodríguez-Argüelles, María C.; Sánchez, Agustín; Sordo, José; Vázquez-López, Antonia; Vázquez-López, Ezequiel M.; Journal of the Chemical Society, Dalton Transactions  (2000) 4056–; doi:10.1039/b005103i

data_7010015
_publ_section_title
;
 Reactions of diorganotin(IV) oxides with isatin 3- and
 2-thiosemicarbazones and with isatin 2,3-bis(thiosemicarbazone):
 influence of diphenyldithiophosphinic acid
 (isatin&#x2005;=&#x2005;1H-indole-2,3-dione)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4056
_journal_paper_doi               10.1039/b005103i
_journal_year                    2000
_chemical_formula_sum            'C12 H15 N7 S2 Sn'
_chemical_formula_weight         440.12
_chemical_name_systematic
; 
 (2,3-isatin-bis(thiosemicarbazonato))-dimethyltin(IV) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.933(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.913(3)
_cell_length_b                   7.3408(14)
_cell_length_c                   15.188(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1620.5(6)
_computing_cell_refinement       'CAD4/SDP Software (Enraf Nonius, 1989)'
_computing_data_collection       'CAD4/SDP Software (Enraf Nonius, 1989)'
_computing_data_reduction        'GENHKL (Kretschmar, 1997)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1893
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2196
_reflns_number_total             4707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005103i.txt
_cod_data_source_block           95av02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n (No. 14)'
_cod_database_code               7010015