#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/26/2202680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202680
loop_
_publ_author_name
'Elena López-Torres'
'María Antonia Mendiola '
'César J. Pastor'
_publ_section_title
;
 Chloro[5,6-diphenyl-1,2,4-triazine-3(2H)-thionato]dimethyltin(IV)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m713
_journal_page_last               m714
_journal_paper_doi               10.1107/S1600536803015356
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn Cl (C1 H3)2 (C15 H10 N3 S)]'
_chemical_formula_moiety         'C17 H16 Cl N3 S Sn'
_chemical_formula_sum            'C17 H16 Cl N3 S Sn'
_chemical_formula_weight         448.53
_chemical_name_systematic        ?
_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                79.5240(10)
_cell_angle_beta                 74.7380(10)
_cell_angle_gamma                73.8280(10)
_cell_formula_units_Z            2
_cell_length_a                   7.57370(10)
_cell_length_b                   10.63930(10)
_cell_length_c                   12.46020(10)
_cell_measurement_temperature    296(2)
_cell_volume                     923.889(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-2001)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 1997-2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10236
_diffrn_reflns_theta_full        70.44
_diffrn_reflns_theta_max         70.44
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.393
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997--2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.732
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0276
_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)+(0.0419P)²+0.3651P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3256
_reflns_number_total             3309
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6077.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        923.890(17)
_cod_database_code               2202680
_cod_database_fobs_code          2202680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.3818(5) -0.4604(4) 0.3716(4) 0.0704(10) Uani d . 1 . . C
H1A 0.4567 -0.4151 0.3943 0.106 Uiso calc R 1 . . H
H1B 0.4470 -0.4918 0.3007 0.106 Uiso calc R 1 . . H
H1C 0.3607 -0.5338 0.4266 0.106 Uiso calc R 1 . . H
C2 -0.0820(6) -0.2083(4) 0.4703(3) 0.0669(9) Uani d . 1 . . C
H2A -0.1422 -0.2619 0.5317 0.100 Uiso calc R 1 . . H
H2B -0.1750 -0.1502 0.4327 0.100 Uiso calc R 1 . . H
H2C -0.0210 -0.1572 0.4981 0.100 Uiso calc R 1 . . H
C3 0.2216(4) -0.1131(2) 0.1870(2) 0.0382(5) Uani d . 1 . . C
C4 0.3311(3) 0.0721(2) 0.1373(2) 0.0316(5) Uani d . 1 . . C
C5 0.4223(3) 0.0308(2) 0.2295(2) 0.0347(5) Uani d . 1 . . C
C6 0.3196(3) 0.2008(2) 0.0677(2) 0.0335(5) Uani d . 1 . . C
C7 0.3019(4) 0.2109(3) -0.0421(2) 0.0406(6) Uani d . 1 . . C
H7 0.3035 0.1360 -0.0713 0.049 Uiso calc R 1 . . H
C8 0.2823(5) 0.3303(3) -0.1077(3) 0.0581(8) Uani d . 1 . . C
H8 0.2739 0.3356 -0.1816 0.070 Uiso calc R 1 . . H
C9 0.2748(6) 0.4421(3) -0.0643(4) 0.0689(10) Uani d . 1 . . C
H9 0.2618 0.5229 -0.1089 0.083 Uiso calc R 1 . . H
C10 0.2868(6) 0.4343(3) 0.0457(4) 0.0680(10) Uani d . 1 . . C
H10 0.2792 0.5103 0.0754 0.082 Uiso calc R 1 . . H
C11 0.3100(4) 0.3145(3) 0.1114(3) 0.0488(6) Uani d . 1 . . C
H11 0.3191 0.3096 0.1851 0.059 Uiso calc R 1 . . H
C12 0.5605(3) 0.0936(2) 0.2493(2) 0.0349(5) Uani d . 1 . . C
C13 0.6977(4) 0.1320(3) 0.1603(2) 0.0408(5) Uani d . 1 . . C
H13 0.7027 0.1180 0.0879 0.049 Uiso calc R 1 . . H
C14 0.8264(4) 0.1911(3) 0.1791(3) 0.0500(7) Uani d . 1 . . C
H14 0.9172 0.2171 0.1194 0.060 Uiso calc R 1 . . H
C15 0.8203(5) 0.2112(3) 0.2861(3) 0.0611(8) Uani d . 1 . . C
H15 0.9055 0.2523 0.2984 0.073 Uiso calc R 1 . . H
C16 0.6874(5) 0.1706(4) 0.3755(3) 0.0604(8) Uani d . 1 . . C
H16 0.6847 0.1834 0.4478 0.073 Uiso calc R 1 . . H
C17 0.5589(4) 0.1111(3) 0.3577(2) 0.0459(6) Uani d . 1 . . C
H17 0.4712 0.0826 0.4181 0.055 Uiso calc R 1 . . H
N1 0.2771(4) -0.1411(2) 0.2841(2) 0.0446(5) Uani d . 1 . . N
N2 0.3856(3) -0.0714(2) 0.30284(19) 0.0431(5) Uani d . 1 . . N
N3 0.2409(3) -0.0065(2) 0.11380(18) 0.0358(4) Uani d . 1 . . N
S1 0.10706(11) -0.22346(7) 0.16482(6) 0.04904(18) Uani d . 1 . . S
Sn1 0.12042(2) -0.330147(15) 0.356620(13) 0.04039(10) Uani d . 1 . . Sn
Cl1 -0.05400(14) -0.48659(8) 0.34937(7) 0.0644(2) Uani d . 1 . . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
Sn1 C1 H1A 109.5
Sn1 C1 H1B 109.5
H1A C1 H1B 109.5
Sn1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
Sn1 C2 H2A 109.5
Sn1 C2 H2B 109.5
H2A C2 H2B 109.5
Sn1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
N3 C3 N1 124.5(2)
N3 C3 S1 120.9(2)
N1 C3 S1 114.48(19)
N3 C4 C5 119.2(2)
N3 C4 C6 115.7(2)
C5 C4 C6 124.9(2)
N2 C5 C4 119.6(2)
N2 C5 C12 116.1(2)
C4 C5 C12 124.3(2)
C11 C6 C7 118.9(2)
C11 C6 C4 121.9(2)
C7 C6 C4 119.0(2)
C8 C7 C6 120.6(3)
C8 C7 H7 119.7
C6 C7 H7 119.7
C7 C8 C9 120.1(3)
C7 C8 H8 120.0
C9 C8 H8 120.0
C8 C9 C10 119.9(3)
C8 C9 H9 120.0
C10 C9 H9 120.0
C11 C10 C9 120.3(3)
C11 C10 H10 119.9
C9 C10 H10 119.9
C10 C11 C6 120.1(3)
C10 C11 H11 120.0
C6 C11 H11 120.0
C13 C12 C17 119.2(2)
C13 C12 C5 120.5(2)
C17 C12 C5 120.3(2)
C14 C13 C12 120.3(3)
C14 C13 H13 119.9
C12 C13 H13 119.9
C15 C14 C13 120.1(3)
C15 C14 H14 120.0
C13 C14 H14 120.0
C14 C15 C16 120.2(3)
C14 C15 H15 119.9
C16 C15 H15 119.9
C17 C16 C15 120.3(3)
C17 C16 H16 119.9
C15 C16 H16 119.9
C16 C17 C12 120.0(3)
C16 C17 H17 120.0
C12 C17 H17 120.0
N2 N1 C3 118.9(2)
N2 N1 Sn1 146.18(17)
C3 N1 Sn1 94.88(16)
C5 N2 N1 119.3(2)
C4 N3 C3 116.8(2)
C3 S1 Sn1 87.58(9)
C1 Sn1 C2 130.86(17)
C1 Sn1 Cl1 99.90(12)
C2 Sn1 Cl1 100.51(12)
C1 Sn1 S1 114.59(12)
C2 Sn1 S1 108.16(11)
Cl1 Sn1 S1 93.57(2)
C1 Sn1 N1 90.80(13)
C2 Sn1 N1 87.95(13)
Cl1 Sn1 N1 156.25(6)
S1 Sn1 N1 62.68(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 Sn1 . 2.109(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 Sn1 . 2.111(4) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 N3 . 1.337(3) ?
C3 N1 . 1.340(3) ?
C3 S1 . 1.738(3) ?
C4 N3 . 1.328(3) ?
C4 C5 . 1.434(3) ?
C4 C6 . 1.475(3) ?
C5 N2 . 1.330(3) ?
C5 C12 . 1.478(3) ?
C6 C11 . 1.390(4) ?
C6 C7 . 1.391(4) ?
C7 C8 . 1.373(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.376(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.383(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.378(5) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.393(4) ?
C12 C17 . 1.394(4) ?
C13 C14 . 1.385(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.375(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.385(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.380(5) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
N1 N2 . 1.336(3) ?
N1 Sn1 . 2.525(2) ?
S1 Sn1 . 2.4671(7) ?
Sn1 Cl1 . 2.4220(7) ?
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
N3 C4 C5 N2 -13.0(4)
C6 C4 C5 N2 163.5(2)
N3 C4 C5 C12 166.0(2)
C6 C4 C5 C12 -17.5(4)
N3 C4 C6 C11 144.4(3)
C5 C4 C6 C11 -32.2(4)
N3 C4 C6 C7 -30.0(3)
C5 C4 C6 C7 153.4(2)
C11 C6 C7 C8 2.4(4)
C4 C6 C7 C8 177.0(2)
C6 C7 C8 C9 -1.7(5)
C7 C8 C9 C10 -0.1(6)
C8 C9 C10 C11 1.3(6)
C9 C10 C11 C6 -0.6(6)
C7 C6 C11 C10 -1.2(4)
C4 C6 C11 C10 -175.7(3)
N2 C5 C12 C13 137.7(3)
C4 C5 C12 C13 -41.2(4)
N2 C5 C12 C17 -40.2(3)
C4 C5 C12 C17 140.8(3)
C17 C12 C13 C14 -2.2(4)
C5 C12 C13 C14 179.8(2)
C12 C13 C14 C15 0.4(4)
C13 C14 C15 C16 1.1(5)
C14 C15 C16 C17 -0.8(5)
C15 C16 C17 C12 -1.0(5)
C13 C12 C17 C16 2.5(4)
C5 C12 C17 C16 -179.5(3)
N3 C3 N1 N2 -11.4(4)
S1 C3 N1 N2 172.1(2)
N3 C3 N1 Sn1 170.7(2)
S1 C3 N1 Sn1 -5.8(2)
C4 C5 N2 N1 5.7(4)
C12 C5 N2 N1 -173.3(2)
C3 N1 N2 C5 5.8(4)
Sn1 N1 N2 C5 -177.9(2)
C5 C4 N3 C3 7.9(3)
C6 C4 N3 C3 -168.9(2)
N1 C3 N3 C4 4.0(4)
S1 C3 N3 C4 -179.72(19)
N3 C3 S1 Sn1 -170.7(2)
N1 C3 S1 Sn1 5.9(2)
C3 S1 Sn1 C1 -80.55(17)
C3 S1 Sn1 C2 74.57(16)
C3 S1 Sn1 Cl1 176.86(10)
C3 S1 Sn1 N1 -3.20(11)
N2 N1 Sn1 C1 -55.1(4)
C3 N1 Sn1 C1 121.6(2)
N2 N1 Sn1 C2 75.8(4)
C3 N1 Sn1 C2 -107.5(2)
N2 N1 Sn1 Cl1 -172.4(3)
C3 N1 Sn1 Cl1 4.3(3)
N2 N1 Sn1 S1 -172.6(4)
C3 N1 Sn1 S1 4.16(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24732252
