#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010013
loop_
_publ_author_name
'Casas, José S.'
'Castiñeiras, Alfonso'
'Rodríguez-Argüelles, María C.'
'Sánchez, Agustín'
'Sordo, José'
'Vázquez-López, Antonia'
'Vázquez-López, Ezequiel M.'
_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 = 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/[σ²(Fo²)+(0.0441P)²+0.6861P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.23369(3) 0.28089(3) -0.00983(2) 0.04416(10) Uani 1 d . . .
S11 S 0.31230(13) 0.28608(11) -0.23261(10) 0.0593(3) Uani 1 d . . .
S12 S 0.17652(11) 0.04626(10) -0.15675(8) 0.0529(3) Uani 1 d . . .
S21 S 0.26943(13) 0.50027(11) 0.23120(10) 0.0621(3) Uani 1 d . . .
S22 S 0.10266(11) 0.16708(10) 0.08334(8) 0.0502(3) Uani 1 d . . .
P1 P 0.30204(11) 0.10636(10) -0.24140(8) 0.0445(2) Uani 1 d . . .
P2 P 0.15523(11) 0.33451(10) 0.23107(8) 0.0440(2) Uani 1 d . . .
C1 C 0.1140(6) 0.3821(6) -0.0599(4) 0.0744(14) Uani 1 d . . .
H1A H 0.0571 0.4024 -0.0129 0.112 Uiso 1 calc R . .
H1B H 0.0582 0.3250 -0.1339 0.112 Uiso 1 calc R . .
H1C H 0.1718 0.4651 -0.0559 0.112 Uiso 1 calc R . .
C2 C 0.4446(4) 0.3480(5) 0.0616(4) 0.0627(12) Uani 1 d . . .
H2A H 0.4886 0.3225 0.0052 0.094 Uiso 1 calc R . .
H2B H 0.4635 0.3070 0.1096 0.094 Uiso 1 calc R . .
H2C H 0.4780 0.4452 0.1025 0.094 Uiso 1 calc R . .
C3 C 0.2357(4) -0.0288(4) -0.3795(3) 0.0494(9) Uani 1 d . . .
C4 C 0.0992(5) -0.0754(4) -0.4329(3) 0.0594(11) Uani 1 d . . .
H4 H 0.0413 -0.0382 -0.3975 0.071 Uiso 1 calc R . .
C5 C 0.0479(6) -0.1766(5) -0.5383(4) 0.0755(15) Uani 1 d . . .
H5 H -0.0445 -0.2075 -0.5739 0.091 Uiso 1 calc R . .
C6 C 0.1329(7) -0.2320(5) -0.5909(4) 0.0822(17) Uani 1 d . . .
H6 H 0.0980 -0.3018 -0.6616 0.099 Uiso 1 calc R . .
C7 C 0.2674(7) -0.1849(6) -0.5398(4) 0.0824(16) Uani 1 d . . .
H7 H 0.3246 -0.2217 -0.5766 0.099 Uiso 1 calc R . .
C8 C 0.3217(5) -0.0833(5) -0.4340(4) 0.0658(12) Uani 1 d . . .
H8 H 0.4145 -0.0518 -0.3998 0.079 Uiso 1 calc R . .
C9 C 0.4674(4) 0.1014(4) -0.1880(3) 0.0468(9) Uani 1 d . . .
C10 C 0.5819(5) 0.1954(5) -0.1843(4) 0.0677(13) Uani 1 d . . .
H10 H 0.5736 0.2595 -0.2099 0.081 Uiso 1 calc R . .
C11 C 0.7083(6) 0.1943(6) -0.1427(6) 0.0933(19) Uani 1 d . . .
H11 H 0.7852 0.2578 -0.1405 0.112 Uiso 1 calc R . .
C12 C 0.7227(6) 0.1032(7) -0.1052(5) 0.096(2) Uani 1 d . . .
H12 H 0.8090 0.1039 -0.0769 0.116 Uiso 1 calc R . .
C13 C 0.6106(7) 0.0095(7) -0.1087(6) 0.0954(19) Uani 1 d . . .
H13 H 0.6212 -0.0539 -0.0829 0.115 Uiso 1 calc R . .
C14 C 0.4808(5) 0.0067(5) -0.1499(4) 0.0706(13) Uani 1 d . . .
H14 H 0.4046 -0.0575 -0.1518 0.085 Uiso 1 calc R . .
C15 C -0.0037(4) 0.3493(4) 0.2573(3) 0.0468(9) Uani 1 d . . .
C16 C -0.0935(6) 0.3652(7) 0.1840(5) 0.0896(19) Uani 1 d . . .
H16 H -0.0741 0.3643 0.1203 0.108 Uiso 1 calc R . .
C17 C -0.2115(6) 0.3824(8) 0.2031(6) 0.107(2) Uani 1 d . . .
H17 H -0.2714 0.3940 0.1527 0.129 Uiso 1 calc R . .
C18 C -0.2418(6) 0.3827(6) 0.2946(5) 0.0838(16) Uani 1 d . . .
H18 H -0.3225 0.3942 0.3070 0.101 Uiso 1 calc R . .
C19 C -0.1546(6) 0.3661(7) 0.3688(5) 0.0877(17) Uani 1 d . . .
H19 H -0.1756 0.3660 0.4317 0.105 Uiso 1 calc R . .
C20 C -0.0342(5) 0.3494(5) 0.3501(4) 0.0687(13) Uani 1 d . . .
H20 H 0.0259 0.3383 0.4007 0.082 Uiso 1 calc R . .
C21 C 0.2351(4) 0.2895(5) 0.3327(3) 0.0542(10) Uani 1 d . . .
C22 C 0.2094(6) 0.1586(6) 0.3162(5) 0.0820(16) Uani 1 d . . .
H22 H 0.1510 0.0890 0.2501 0.098 Uiso 1 calc R . .
C23 C 0.2685(7) 0.1266(7) 0.3960(6) 0.099(2) Uani 1 d . . .
H23 H 0.2484 0.0357 0.3825 0.119 Uiso 1 calc R . .
C24 C 0.3522(7) 0.2210(9) 0.4901(6) 0.103(2) Uani 1 d . . .
H24 H 0.3973 0.1974 0.5402 0.123 Uiso 1 calc R . .
C25 C 0.3728(8) 0.3571(10) 0.5144(5) 0.125(3) Uani 1 d . . .
H25 H 0.4247 0.4249 0.5834 0.150 Uiso 1 calc R . .
C26 C 0.3147(8) 0.3909(7) 0.4340(5) 0.111(2) Uani 1 d . . .
H26 H 0.3297 0.4816 0.4489 0.133 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn C2 129.6(2) . . ?
C1 Sn S22 105.17(15) . . ?
C2 Sn S22 112.38(14) . . ?
C1 Sn S12 110.37(16) . . ?
C2 Sn S12 105.13(13) . . ?
S22 Sn S12 85.35(3) . . ?
C1 Sn S21 84.17(15) . . ?
C2 Sn S21 78.01(12) . . ?
S22 Sn S21 70.77(3) . . ?
S12 Sn S21 154.87(3) . . ?
C1 Sn S11 76.04(14) . . ?
C2 Sn S11 85.47(13) . . ?
S22 Sn S11 151.66(3) . . ?
S12 Sn S11 68.30(3) . . ?
S21 Sn S11 136.56(3) . . ?
P1 S11 Sn 74.11(5) . . ?
P1 S12 Sn 94.65(5) . . ?
P2 S21 Sn 79.15(5) . . ?
P2 S22 Sn 97.40(5) . . ?
C9 P1 C3 105.53(19) . . ?
C9 P1 S11 111.84(14) . . ?
C3 P1 S11 113.90(14) . . ?
C9 P1 S12 107.61(14) . . ?
C3 P1 S12 105.00(14) . . ?
S11 P1 S12 112.41(7) . . ?
C21 P2 C15 106.53(19) . . ?
C21 P2 S21 113.57(15) . . ?
C15 P2 S21 111.86(13) . . ?
C21 P2 S22 105.81(15) . . ?
C15 P2 S22 105.91(14) . . ?
S21 P2 S22 112.60(6) . . ?
C4 C3 C8 119.2(4) . . ?
C4 C3 P1 119.9(3) . . ?
C8 C3 P1 120.8(3) . . ?
C5 C4 C3 120.5(5) . . ?
C6 C5 C4 120.0(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 121.4(5) . . ?
C7 C8 C3 119.0(5) . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 P1 121.3(3) . . ?
C10 C9 P1 119.0(3) . . ?
C11 C10 C9 119.8(5) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 119.8(6) . . ?
C12 C13 C14 121.2(6) . . ?
C9 C14 C13 118.4(5) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 P2 119.0(3) . . ?
C20 C15 P2 122.0(4) . . ?
C15 C16 C17 120.7(5) . . ?
C18 C17 C16 120.4(6) . . ?
C17 C18 C19 120.1(5) . . ?
C18 C19 C20 119.7(5) . . ?
C15 C20 C19 120.1(5) . . ?
C22 C21 C26 118.2(5) . . ?
C22 C21 P2 122.1(4) . . ?
C26 C21 P2 119.4(4) . . ?
C21 C22 C23 121.1(6) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 119.2(6) . . ?
C24 C25 C26 119.5(6) . . ?
C21 C26 C25 119.9(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn C1 2.100(5) . ?
Sn C2 2.103(4) . ?
Sn S22 2.4818(11) . ?
Sn S12 2.4986(11) . ?
Sn S21 3.1992(12) . ?
Sn S11 3.3248(12) . ?
S11 P1 1.9580(15) . ?
S12 P1 2.0604(15) . ?
S21 P2 1.9579(15) . ?
S22 P2 2.0578(14) . ?
P1 C9 1.810(4) . ?
P1 C3 1.813(4) . ?
P2 C21 1.812(4) . ?
P2 C15 1.815(4) . ?
C3 C4 1.376(6) . ?
C3 C8 1.389(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.372(8) . ?
C6 C7 1.351(8) . ?
C7 C8 1.382(6) . ?
C9 C14 1.380(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.373(7) . ?
C11 C12 1.339(9) . ?
C12 C13 1.361(8) . ?
C13 C14 1.388(8) . ?
C15 C16 1.364(6) . ?
C15 C20 1.368(6) . ?
C16 C17 1.365(7) . ?
C17 C18 1.350(8) . ?
C18 C19 1.360(8) . ?
C19 C20 1.387(7) . ?
C21 C22 1.354(7) . ?
C21 C26 1.379(7) . ?
C22 C23 1.382(7) . ?
C23 C24 1.311(9) . ?
C24 C25 1.392(10) . ?
C25 C26 1.398(9) . ?
