#------------------------------------------------------------------------------
#$Date: 2016-05-06 05:00:04 +0300 (Fri, 06 May 2016) $
#$Revision: 182757 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038865.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_7038865
loop_
_publ_author_name
'Karwasara, Surendar'
'Jha, Chandan Kumar'
'Sinhababu, Soumen'
'Nagendran, Selvarajan'
_publ_section_title
;
 O,S-Heterocyclic stannylenes: synthesis and reactivity.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7200
_journal_page_last               7204
_journal_paper_doi               10.1039/c6dt01013j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C13 H20 Cl2 In N O3 S'
_chemical_formula_sum            'C13 H20 Cl2 In N O3 S'
_chemical_formula_weight         456.08
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.243(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6099(16)
_cell_length_b                   9.8845(13)
_cell_length_c                   14.1146(17)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.53
_cell_volume                     1736.4(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.0
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.322
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0242
_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)+(0.0223P)²+2.0067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                2782
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01013j2.cif
_cod_data_source_block           sursn35m
_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 

 Adding full bibliography for 7038861--7038866.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7038865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
In1 In 0.264336(15) 0.607535(19) 0.107285(13) 0.01661(8) Uani 1 1 d .
Cl2 Cl 0.39779(5) 0.48161(7) 0.21415(5) 0.02311(16) Uani 1 1 d .
S1 S 0.12785(6) 0.77816(7) 0.02974(5) 0.02240(17) Uani 1 1 d .
Cl1 Cl 0.23493(6) 0.45360(7) -0.02842(5) 0.02289(16) Uani 1 1 d .
O1 O 0.27788(16) 0.7670(2) 0.21459(13) 0.0228(4) Uani 1 1 d .
O3 O 0.39332(15) 0.7227(2) 0.04678(13) 0.0248(5) Uani 1 1 d .
O2 O 0.14084(15) 0.4995(2) 0.18142(13) 0.0251(5) Uani 1 1 d .
C1 C 0.1859(2) 0.9139(3) 0.09587(19) 0.0188(6) Uani 1 1 d .
C10 C 0.3829(2) 0.7804(3) -0.0494(2) 0.0275(7) Uani 1 1 d .
H10A H 0.3482 0.8682 -0.0519 0.033 Uiso 1 1 calc R
H10B H 0.3413 0.7213 -0.0962 0.033 Uiso 1 1 calc R
C13 C 0.5599(2) 0.8188(3) 0.0302(2) 0.0309(7) Uani 1 1 d .
H13A H 0.6351 0.7954 0.0330 0.037 Uiso 1 1 calc R
H13B H 0.5544 0.9125 0.0492 0.037 Uiso 1 1 calc R
C6 C 0.0310(2) 0.4714(4) 0.1358(2) 0.0296(7) Uani 1 1 d .
H6A H 0.0304 0.4151 0.0795 0.036 Uiso 1 1 calc R
H6B H -0.0070 0.5549 0.1168 0.036 Uiso 1 1 calc R
C8 C -0.0196(3) 0.3993(5) 0.2098(3) 0.0651(15) Uani 1 1 d .
H8A H -0.0838 0.4469 0.2208 0.078 Uiso 1 1 calc R
H8B H -0.0398 0.3084 0.1882 0.078 Uiso 1 1 calc R
C11 C 0.5057(2) 0.7260(3) 0.0919(2) 0.0273(7) Uani 1 1 d .
H11A H 0.5370 0.6362 0.0937 0.033 Uiso 1 1 calc R
H11B H 0.5126 0.7606 0.1569 0.033 Uiso 1 1 calc R
C7 C 0.1483(3) 0.4796(4) 0.2841(2) 0.0331(8) Uani 1 1 d .
H7A H 0.1449 0.5655 0.3167 0.040 Uiso 1 1 calc R
H7B H 0.2149 0.4346 0.3102 0.040 Uiso 1 1 calc R
C12 C 0.4969(3) 0.7931(4) -0.0685(2) 0.0354(8) Uani 1 1 d .
H12A H 0.5040 0.8680 -0.1114 0.042 Uiso 1 1 calc R
H12B H 0.5203 0.7105 -0.0959 0.042 Uiso 1 1 calc R
C9 C 0.0551(4) 0.3943(7) 0.2950(3) 0.090(2) Uani 1 1 d .
H9A H 0.0783 0.3017 0.3084 0.108 Uiso 1 1 calc R
H9B H 0.0222 0.4267 0.3483 0.108 Uiso 1 1 calc R
N1 N 0.25535(18) 0.8923(2) 0.17973(16) 0.0183(5) Uani 1 1 d .
C5 C 0.3055(2) 0.9959(3) 0.2322(2) 0.0232(6) Uani 1 1 d .
H5 H 0.3539 0.9772 0.2876 0.028 Uiso 1 1 calc R
C4 C 0.2856(2) 1.1269(3) 0.2047(2) 0.0267(7) Uani 1 1 d .
H4 H 0.3191 1.1973 0.2418 0.032 Uiso 1 1 calc R
C2 C 0.1663(2) 1.0481(3) 0.0683(2) 0.0249(6) Uani 1 1 d .
H2 H 0.1187 1.0664 0.0124 0.030 Uiso 1 1 calc R
C3 C 0.2151(2) 1.1541(3) 0.1211(2) 0.0286(7) Uani 1 1 d .
H3 H 0.2010 1.2428 0.1011 0.034 Uiso 1 1 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'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 In1 O3 85.26(7)
O1 In1 O2 90.17(7)
O3 In1 O2 174.81(7)
O1 In1 Cl2 88.26(5)
O3 In1 Cl2 91.38(5)
O2 In1 Cl2 86.02(5)
O1 In1 Cl1 171.59(5)
O3 In1 Cl1 92.61(5)
O2 In1 Cl1 92.26(5)
Cl2 In1 Cl1 99.93(3)
O1 In1 S1 77.87(5)
O3 In1 S1 88.95(5)
O2 In1 S1 92.50(6)
Cl2 In1 S1 166.06(2)
Cl1 In1 S1 93.98(2)
C1 S1 In1 94.82(10)
N1 O1 In1 115.10(14)
C11 O3 C10 109.5(2)
C11 O3 In1 123.65(16)
C10 O3 In1 125.82(16)
C7 O2 C6 108.6(2)
C7 O2 In1 125.69(17)
C6 O2 In1 123.93(16)
N1 C1 C2 116.7(3)
N1 C1 S1 120.1(2)
C2 C1 S1 123.2(2)
O3 C10 C12 104.6(2)
O3 C10 H10A 110.8
C12 C10 H10A 110.8
O3 C10 H10B 110.8
C12 C10 H10B 110.8
H10A C10 H10B 108.9
C11 C13 C12 102.2(3)
C11 C13 H13A 111.3
C12 C13 H13A 111.3
C11 C13 H13B 111.3
C12 C13 H13B 111.3
H13A C13 H13B 109.2
O2 C6 C8 105.4(3)
O2 C6 H6A 110.7
C8 C6 H6A 110.7
O2 C6 H6B 110.7
C8 C6 H6B 110.7
H6A C6 H6B 108.8
C9 C8 C6 108.2(3)
C9 C8 H8A 110.1
C6 C8 H8A 110.1
C9 C8 H8B 110.1
C6 C8 H8B 110.1
H8A C8 H8B 108.4
O3 C11 C13 105.2(2)
O3 C11 H11A 110.7
C13 C11 H11A 110.7
O3 C11 H11B 110.7
C13 C11 H11B 110.7
H11A C11 H11B 108.8
O2 C7 C9 104.9(3)
O2 C7 H7A 110.8
C9 C7 H7A 110.8
O2 C7 H7B 110.8
C9 C7 H7B 110.8
H7A C7 H7B 108.8
C10 C12 C13 103.0(2)
C10 C12 H12A 111.2
C13 C12 H12A 111.2
C10 C12 H12B 111.2
C13 C12 H12B 111.2
H12A C12 H12B 109.1
C8 C9 C7 109.1(3)
C8 C9 H9A 109.9
C7 C9 H9A 109.9
C8 C9 H9B 109.9
C7 C9 H9B 109.9
H9A C9 H9B 108.3
O1 N1 C5 116.2(2)
O1 N1 C1 121.8(2)
C5 N1 C1 122.0(2)
N1 C5 C4 120.8(3)
N1 C5 H5 119.6
C4 C5 H5 119.6
C5 C4 C3 119.4(3)
C5 C4 H4 120.3
C3 C4 H4 120.3
C3 C2 C1 122.1(3)
C3 C2 H2 118.9
C1 C2 H2 118.9
C2 C3 C4 119.0(3)
C2 C3 H3 120.5
C4 C3 H3 120.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
In1 O1 2.1736(19)
In1 O3 2.2621(19)
In1 O2 2.2770(19)
In1 Cl2 2.4168(7)
In1 Cl1 2.4276(7)
In1 S1 2.5297(7)
S1 C1 1.728(3)
O1 N1 1.346(3)
O3 C11 1.458(3)
O3 C10 1.459(3)
O2 C7 1.451(3)
O2 C6 1.457(3)
C1 N1 1.371(4)
C1 C2 1.393(4)
C10 C12 1.509(4)
C10 H10A 0.9700
C10 H10B 0.9700
C13 C11 1.502(4)
C13 C12 1.510(4)
C13 H13A 0.9700
C13 H13B 0.9700
C6 C8 1.490(5)
C6 H6A 0.9700
C6 H6B 0.9700
C8 C9 1.404(5)
C8 H8A 0.9700
C8 H8B 0.9700
C11 H11A 0.9700
C11 H11B 0.9700
C7 C9 1.474(5)
C7 H7A 0.9700
C7 H7B 0.9700
C12 H12A 0.9700
C12 H12B 0.9700
C9 H9A 0.9700
C9 H9B 0.9700
N1 C5 1.358(4)
C5 C4 1.364(4)
C5 H5 0.9300
C4 C3 1.385(4)
C4 H4 0.9300
C2 C3 1.373(4)
C2 H2 0.9300
C3 H3 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 In1 S1 C1 22.42(11)
O3 In1 S1 C1 -62.95(10)
O2 In1 S1 C1 112.06(11)
Cl2 In1 S1 C1 28.52(15)
Cl1 In1 S1 C1 -155.50(9)
O3 In1 O1 N1 60.55(17)
O2 In1 O1 N1 -121.91(17)
Cl2 In1 O1 N1 152.08(16)
Cl1 In1 O1 N1 -15.1(5)
S1 In1 O1 N1 -29.39(15)
O1 In1 O3 C11 73.4(2)
O2 In1 O3 C11 45.1(9)
Cl2 In1 O3 C11 -14.7(2)
Cl1 In1 O3 C11 -114.7(2)
S1 In1 O3 C11 151.3(2)
O1 In1 O3 C10 -119.6(2)
O2 In1 O3 C10 -147.9(8)
Cl2 In1 O3 C10 152.3(2)
Cl1 In1 O3 C10 52.3(2)
S1 In1 O3 C10 -41.7(2)
O1 In1 O2 C7 -43.9(2)
O3 In1 O2 C7 -15.7(9)
Cl2 In1 O2 C7 44.3(2)
Cl1 In1 O2 C7 144.1(2)
S1 In1 O2 C7 -121.8(2)
O1 In1 O2 C6 119.4(2)
O3 In1 O2 C6 147.6(8)
Cl2 In1 O2 C6 -152.4(2)
Cl1 In1 O2 C6 -52.6(2)
S1 In1 O2 C6 41.5(2)
In1 S1 C1 N1 -19.0(2)
In1 S1 C1 C2 160.8(2)
C11 O3 C10 C12 11.1(3)
In1 O3 C10 C12 -157.4(2)
C7 O2 C6 C8 -14.7(4)
In1 O2 C6 C8 179.6(3)
O2 C6 C8 C9 3.6(5)
C10 O3 C11 C13 13.8(3)
In1 O3 C11 C13 -177.35(18)
C12 C13 C11 O3 -32.9(3)
C6 O2 C7 C9 19.7(4)
In1 O2 C7 C9 -174.9(3)
O3 C10 C12 C13 -31.4(3)
C11 C13 C12 C10 39.4(3)
C6 C8 C9 C7 8.7(6)
O2 C7 C9 C8 -17.5(6)
In1 O1 N1 C5 -151.89(18)
In1 O1 N1 C1 28.0(3)
C2 C1 N1 O1 178.2(2)
S1 C1 N1 O1 -2.1(3)
C2 C1 N1 C5 -2.0(4)
S1 C1 N1 C5 177.8(2)
O1 N1 C5 C4 -178.0(2)
C1 N1 C5 C4 2.2(4)
N1 C5 C4 C3 -1.4(4)
N1 C1 C2 C3 1.1(4)
S1 C1 C2 C3 -178.7(2)
C1 C2 C3 C4 -0.3(5)
C5 C4 C3 C2 0.4(4)
