#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101746.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_8101746
loop_
_publ_author_name
'C.-L. Ma'
'Y. Shi'
'R.-F. Zhang'
_publ_section_title
;
Crystal structure of 2,6-dithiopurinato-bis[chloro-diphenyltin(IV)] 
ethanol solvate, [(C₆H₅)₂SnCl]₂(C₅H₂N₄S₂) · C₂H₅OH
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              203
_journal_page_last               204
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C31 H28 Cl2 N4 O S2 Sn2'
_chemical_formula_weight         844.97
_chemical_name_systematic
; 
 2,6-dithiopurinato-bis[chlorodiphenyltin(IV)] ethanol solvate
;
_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                99.475(3)
_cell_angle_beta                 102.564(3)
_cell_angle_gamma                102.145(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5259(18)
_cell_length_b                   11.078(2)
_cell_length_c                   17.245(3)
_cell_measurement_reflns_used    3404
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.073
_cell_measurement_theta_min      2.281
_cell_volume                     1693.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8969
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.6075
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+1.8209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                4168
_reflns_number_total             5914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1487.cff
_cod_data_source_block           041207a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1693.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101746
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.78550(4) 1.16758(4) 0.38201(2) 0.04170(15) Uani 1 2 i d . . .
Sn2 Sn 0.79859(5) 0.61859(4) 0.14659(3) 0.04830(16) Uani 1 2 i d . . .
Cl1 Cl 0.92899(19) 1.15133(17) 0.51265(9) 0.0564(4) Uani 1 2 i d . . .
Cl2 Cl 0.7928(2) 0.41493(18) 0.06951(12) 0.0769(6) Uani 1 2 i d . . .
N1 N 0.7278(5) 0.8277(4) 0.1721(3) 0.0424(12) Uani 1 2 i d . . .
N2 N 0.5902(6) 0.8964(5) 0.0591(3) 0.0513(13) Uani 1 2 i d . . .
N3 N 0.5498(6) 1.1035(5) 0.1042(3) 0.0570(15) Uani 1 2 i d . . .
H3 H 0.5042 1.1173 0.0590 0.068 Uiso 1 2 i calc R . .
N4 N 0.6521(6) 1.1335(5) 0.2374(3) 0.0475(12) Uani 1 2 i d . . .
O1 O 0.1934(15) 0.1222(19) 0.1386(10) 0.315(10) Uani 1 2 i d D . .
H1 H 0.2049 0.1971 0.1369 0.473 Uiso 1 2 i calc R . .
S1 S 0.81392(19) 0.95302(15) 0.32915(9) 0.0476(4) Uani 1 2 i d . . .
S2 S 0.6534(2) 0.67341(18) 0.02913(10) 0.0680(6) Uani 1 2 i d . . .
C1 C 0.7313(6) 0.9307(5) 0.2269(3) 0.0393(13) Uani 1 2 i d . . .
C2 C 0.6566(7) 0.8151(6) 0.0931(4) 0.0497(16) Uani 1 2 i d . . .
C3 C 0.6003(7) 1.0000(6) 0.1151(4) 0.0475(15) Uani 1 2 i d . . .
C4 C 0.5863(8) 1.1815(6) 0.1800(4) 0.0556(17) Uani 1 2 i d . . .
H4 H 0.5662 1.2604 0.1895 0.067 Uiso 1 2 i calc R . .
C5 C 0.6630(6) 1.0191(5) 0.1973(3) 0.0395(13) Uani 1 2 i d . . .
C6 C 0.5852(7) 1.1736(6) 0.4159(4) 0.0481(15) Uani 1 2 i d . . .
C7 C 0.5781(11) 1.1696(10) 0.4932(6) 0.099(3) Uani 1 2 i d . . .
H7 H 0.6618 1.1656 0.5314 0.119 Uiso 1 2 i calc R . .
C8 C 0.4465(13) 1.1713(12) 0.5162(7) 0.122(4) Uani 1 2 i d . . .
H8 H 0.4439 1.1663 0.5692 0.146 Uiso 1 2 i calc R . .
C9 C 0.3230(10) 1.1801(9) 0.4638(8) 0.096(3) Uani 1 2 i d . . .
H9 H 0.2361 1.1808 0.4798 0.115 Uiso 1 2 i calc R . .
C10 C 0.3302(11) 1.1878(12) 0.3879(7) 0.120(4) Uani 1 2 i d . . .
H10 H 0.2472 1.1953 0.3509 0.144 Uiso 1 2 i calc R . .
C11 C 0.4595(9) 1.1847(10) 0.3637(5) 0.093(3) Uani 1 2 i d . . .
H11 H 0.4610 1.1904 0.3106 0.111 Uiso 1 2 i calc R . .
C12 C 1.0468(8) 1.3999(6) 0.4298(5) 0.0653(19) Uani 1 2 i d . . .
H12 H 1.0447 1.3859 0.4813 0.078 Uiso 1 2 i calc R . .
C13 C 1.1508(9) 1.5016(7) 0.4236(6) 0.080(2) Uani 1 2 i d . . .
H13 H 1.2180 1.5554 0.4700 0.096 Uiso 1 2 i calc R . .
C14 C 1.1539(9) 1.5225(8) 0.3477(6) 0.080(3) Uani 1 2 i d . . .
H14 H 1.2220 1.5923 0.3424 0.096 Uiso 1 2 i calc R . .
C15 C 1.0568(9) 1.4408(9) 0.2796(6) 0.082(2) Uani 1 2 i d . . .
H15 H 1.0611 1.4529 0.2280 0.098 Uiso 1 2 i calc R . .
C16 C 0.9532(8) 1.3409(8) 0.2886(5) 0.070(2) Uani 1 2 i d . . .
H16 H 0.8856 1.2867 0.2425 0.084 Uiso 1 2 i calc R . .
C17 C 0.9473(7) 1.3192(6) 0.3639(4) 0.0453(14) Uani 1 2 i d . . .
C18 C 0.6761(7) 0.5652(6) 0.2287(4) 0.0475(15) Uani 1 2 i d . . .
C19 C 0.5248(8) 0.5098(8) 0.2015(5) 0.075(2) Uani 1 2 i d . . .
H19 H 0.4767 0.4949 0.1465 0.090 Uiso 1 2 i calc R . .
C20 C 0.4455(11) 0.4766(10) 0.2563(8) 0.112(4) Uani 1 2 i d . . .
H20 H 0.3437 0.4397 0.2377 0.134 Uiso 1 2 i calc R . .
C21 C 0.5134(13) 0.4968(11) 0.3364(7) 0.105(3) Uani 1 2 i d . . .
H21 H 0.4585 0.4734 0.3724 0.126 Uiso 1 2 i calc R . .
C22 C 0.6572(12) 0.5497(11) 0.3634(6) 0.109(4) Uani 1 2 i d . . .
H22 H 0.7028 0.5640 0.4187 0.131 Uiso 1 2 i calc R . .
C23 C 0.7412(9) 0.5843(9) 0.3115(5) 0.082(3) Uani 1 2 i d . . .
H23 H 0.8429 0.6208 0.3320 0.099 Uiso 1 2 i calc R . .
C24 C 1.0284(7) 0.7083(6) 0.1826(4) 0.0531(16) Uani 1 2 i d . . .
C25 C 1.0906(8) 0.7920(7) 0.2557(4) 0.0626(18) Uani 1 2 i d . . .
H25 H 1.0300 0.8140 0.2883 0.075 Uiso 1 2 i calc R . .
C26 C 1.2432(9) 0.8448(8) 0.2820(5) 0.083(3) Uani 1 2 i d . . .
H26 H 1.2842 0.9015 0.3321 0.100 Uiso 1 2 i calc R . .
C27 C 1.3329(12) 0.8135(12) 0.2342(8) 0.115(4) Uani 1 2 i d . . .
H27 H 1.4355 0.8462 0.2522 0.138 Uiso 1 2 i calc R . .
C28 C 1.2688(13) 0.7326(13) 0.1589(8) 0.126(4) Uani 1 2 i d . . .
H28 H 1.3285 0.7139 0.1249 0.151 Uiso 1 2 i calc R . .
C29 C 1.1180(10) 0.6792(8) 0.1335(5) 0.081(2) Uani 1 2 i d . . .
H29 H 1.0766 0.6234 0.0831 0.097 Uiso 1 2 i calc R . .
C30 C 0.042(2) 0.069(2) 0.1357(13) 0.254(11) Uani 1 2 i d D . .
H30A H 0.0279 0.0884 0.1899 0.304 Uiso 1 2 i calc R . .
H30B H 0.0203 -0.0228 0.1186 0.304 Uiso 1 2 i calc R . .
C31 C -0.0713(15) 0.1213(14) 0.0736(10) 0.166(6) Uani 1 2 i d D . .
H31A H -0.0226 0.2045 0.0699 0.249 Uiso 1 2 i calc R . .
H31B H -0.1574 0.1249 0.0934 0.249 Uiso 1 2 i calc R . .
H31C H -0.1013 0.0656 0.0207 0.249 Uiso 1 2 i calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C6 Sn1 C17 128.6(2) . . ?
C6 Sn1 Cl1 97.16(19) . . ?
C17 Sn1 Cl1 96.85(17) . . ?
C6 Sn1 N4 90.0(2) . . ?
C17 Sn1 N4 88.1(2) . . ?
Cl1 Sn1 N4 165.82(12) . . ?
C6 Sn1 S1 116.23(17) . . ?
C17 Sn1 S1 113.89(16) . . ?
Cl1 Sn1 S1 85.91(5) . . ?
N4 Sn1 S1 79.94(12) . . ?
C18 Sn2 C24 123.3(2) . . ?
C18 Sn2 Cl2 101.03(17) . . ?
C24 Sn2 Cl2 101.92(19) . . ?
C18 Sn2 S2 113.77(18) . . ?
C24 Sn2 S2 115.99(19) . . ?
Cl2 Sn2 S2 92.88(7) . . ?
C18 Sn2 N1 86.3(2) . . ?
C24 Sn2 N1 92.7(2) . . ?
Cl2 Sn2 N1 155.96(12) . . ?
S2 Sn2 N1 63.39(11) . . ?
C1 N1 C2 118.8(5) . . ?
C1 N1 Sn2 147.2(4) . . ?
C2 N1 Sn2 94.0(3) . . ?
C3 N2 C2 111.2(5) . . ?
C3 N3 C4 106.0(5) . . ?
C4 N4 C5 104.6(5) . . ?
C4 N4 Sn1 147.1(4) . . ?
C5 N4 Sn1 107.8(3) . . ?
C1 S1 Sn1 101.1(2) . . ?
C2 S2 Sn2 88.5(2) . . ?
N1 C1 C5 116.9(5) . . ?
N1 C1 S1 122.3(4) . . ?
C5 C1 S1 120.8(4) . . ?
N2 C2 N1 128.2(6) . . ?
N2 C2 S2 117.7(4) . . ?
N1 C2 S2 114.1(4) . . ?
N2 C3 N3 128.6(6) . . ?
N2 C3 C5 125.2(6) . . ?
N3 C3 C5 106.2(5) . . ?
N4 C4 N3 113.0(6) . . ?
C3 C5 N4 110.2(5) . . ?
C3 C5 C1 119.5(5) . . ?
N4 C5 C1 130.2(5) . . ?
C7 C6 C11 116.5(7) . . ?
C7 C6 Sn1 120.0(6) . . ?
C11 C6 Sn1 123.5(5) . . ?
C6 C7 C8 120.7(9) . . ?
C9 C8 C7 122.0(10) . . ?
C10 C9 C8 117.7(9) . . ?
C9 C10 C11 121.1(10) . . ?
C6 C11 C10 121.9(9) . . ?
C17 C12 C13 122.5(7) . . ?
C12 C13 C14 118.8(8) . . ?
C15 C14 C13 120.1(8) . . ?
C14 C15 C16 119.2(8) . . ?
C17 C16 C15 121.5(8) . . ?
C12 C17 C16 117.8(6) . . ?
C12 C17 Sn1 118.9(5) . . ?
C16 C17 Sn1 123.3(5) . . ?
C19 C18 C23 117.2(7) . . ?
C19 C18 Sn2 120.4(5) . . ?
C23 C18 Sn2 122.4(5) . . ?
C20 C19 C18 119.7(8) . . ?
C21 C20 C19 121.1(9) . . ?
C22 C21 C20 120.0(10) . . ?
C21 C22 C23 121.3(10) . . ?
C22 C23 C18 120.7(8) . . ?
C25 C24 C29 119.2(7) . . ?
C25 C24 Sn2 120.7(5) . . ?
C29 C24 Sn2 120.0(6) . . ?
C24 C25 C26 120.9(7) . . ?
C27 C26 C25 119.9(9) . . ?
C26 C27 C28 118.9(10) . . ?
C29 C28 C27 120.9(10) . . ?
C28 C29 C24 120.0(9) . . ?
O1 C30 C31 111.8(15) . . ?
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
Sn1 C6 2.124(6) . ?
Sn1 C17 2.142(6) . ?
Sn1 Cl1 2.4235(16) . ?
Sn1 N4 2.467(5) . ?
Sn1 S1 2.4937(16) . ?
Sn2 C18 2.102(6) . ?
Sn2 C24 2.111(7) . ?
Sn2 Cl2 2.4060(19) . ?
Sn2 S2 2.4342(18) . ?
Sn2 N1 2.543(5) . ?
N1 C1 1.345(7) . ?
N1 C2 1.354(7) . ?
N2 C3 1.344(8) . ?
N2 C2 1.344(8) . ?
N3 C3 1.359(8) . ?
N3 C4 1.371(8) . ?
N4 C4 1.303(8) . ?
N4 C5 1.376(7) . ?
O1 C30 1.423(15) . ?
S1 C1 1.721(6) . ?
S2 C2 1.754(6) . ?
C1 C5 1.389(8) . ?
C3 C5 1.376(8) . ?
C6 C7 1.358(10) . ?
C6 C11 1.375(10) . ?
C7 C8 1.397(12) . ?
C8 C9 1.351(14) . ?
C9 C10 1.340(14) . ?
C10 C11 1.389(12) . ?
C12 C17 1.353(9) . ?
C12 C13 1.370(10) . ?
C13 C14 1.372(12) . ?
C14 C15 1.370(12) . ?
C15 C16 1.374(10) . ?
C16 C17 1.370(9) . ?
C18 C19 1.383(9) . ?
C18 C23 1.389(10) . ?
C19 C20 1.381(12) . ?
C20 C21 1.351(14) . ?
C21 C22 1.316(13) . ?
C22 C23 1.372(11) . ?
C24 C25 1.363(9) . ?
C24 C29 1.375(10) . ?
C25 C26 1.389(10) . ?
C26 C27 1.366(13) . ?
C27 C28 1.381(15) . ?
C28 C29 1.374(13) . ?
C30 C31 1.622(16) . ?
