[2,6-Diacetylpyridine bis(4-ethylthiosemicarbazonato)-κ^5^<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>',<i>S</i>'']dimethyltin(IV) dichloride
Swesi, Abdurazag T.; Farina, Yang; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3022–m3023; doi:10.1107/S1600536806042619

data_2210938
_publ_section_title
;[2,6-Diacetylpyridine
 bis(4-ethylthiosemicarbazonato)-\k^5^<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>',<i>S</i>'']dimethyltin(IV)
 dichloride
;
_journal_coeditor_code           CI2193
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3022
_journal_page_last               m3023
_journal_paper_doi               10.1107/S1600536806042619
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C H3)2 (C15 H21 N7 S2)] Cl2'
_chemical_formula_moiety         'C17 H27 N7 S2 Sn 2+ , 2Cl -'
_chemical_formula_sum            'C17 H27 Cl2 N7 S2 Sn'
_chemical_formula_weight         583.17
_chemical_name_systematic
;[2,6-Diacetylpyridine
bis(4-ethylthiosemicarbazonato)-\k^5^N,N',N'',S',S'']dimethyltin(IV)
 dichloride
;
_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           SHELXL97
_cell_angle_alpha                79.7360(10)
_cell_angle_beta                 87.3000(10)
_cell_angle_gamma                72.1000(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5330(10)
_cell_length_b                   10.0310(10)
_cell_length_c                   15.451(2)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.2
_cell_volume                     1238.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13463
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.033
_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^)+(0.0661P)^2^+0.8148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                5145
_reflns_number_total             5443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2193.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        1238.4(2)
_cod_database_code               2210938
_cod_database_fobs_code          2210938