Bis(2-ethoxycarbonylethyl-κ^2^<i>C</i>^1^,<i>O</i>)(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
de Lima, Geraldo M.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1635–m1636; doi:10.1107/S1600536809048971

data_2224313
_publ_section_title
Bis(2-ethoxycarbonylethyl-\k^2^<i>C</i>^1^,<i>O</i>)(2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
_journal_coeditor_code           IM2162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1635
_journal_page_last               m1636
_journal_paper_doi               10.1107/S1600536809048971
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C5 H9 O2)2 (C3 S5)]'
_chemical_formula_moiety         'C13 H18 O4 S5 Sn'
_chemical_formula_sum            'C13 H18 O4 S5 Sn'
_chemical_formula_weight         517.26
_chemical_name_systematic
;
Bis(2-ethoxycarbonylethyl-\k^2^<i>C</i>^1^,<i>O</i>)(2-thioxo-1,3-dithiole-
4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1224(2)
_cell_length_b                   13.3825(2)
_cell_length_c                   11.9228(2)
_cell_measurement_reflns_used    16139
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1934.21(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker--Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.052
_exptl_absorpt_correction_T_min  0.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.7375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                3457
_reflns_number_total             3895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2162.cif
_cod_data_source_block           I
_cod_database_code               2224313
_cod_database_fobs_code          2224313