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_7010013
_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            'C26 H26 P2 S4 Sn'
_chemical_formula_weight         647.34
_chemical_name_systematic
; 
 Dimethylbis(diphenyldithiophosphinato)tin(IV) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.017(7)
_cell_angle_beta                 99.495(10)
_cell_angle_gamma                104.361(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6068(16)
_cell_length_b                   11.2736(9)
_cell_length_c                   13.7638(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1415.9(3)
_computing_data_collection       CAD4
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  Enraf-Nonius
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5509
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   Difabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0441P)^2^+0.6861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4021
_reflns_number_total             5200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005103i.txt
_cod_data_source_block           s48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0441P)^2^+0.6861P] 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^)+(0.0441P)^2^+0.6861P] 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      P-1
_cod_database_code               7010013