Chloro[5,6-diphenyl-1,2,4-triazine-3(2<i>H</i>)-thionato]dimethyltin(IV)
Elena López-Torres; María Antonia Mendiola; César J. Pastor; Acta Crystallographica Section E 59 (2003) m713–m714; doi:10.1107/S1600536803015356

data_2202680
_publ_section_title
;
 Chloro[5,6-diphenyl-1,2,4-triazine-3(2<i>H</i>)-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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0419P)^2^+0.3651P] where P = (Fo^2^+2Fc^2^)/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>2\s(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