Dichlorobis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)tin(IV) and bis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S,S</i>')tin(IV) at 150K
Howie, R. Alan; Wardell, James L.; Acta Crystallographica Section C 57 (2001) 1041–1043; doi:10.1107/S0108270101009659

data_2012209
_publ_section_title
;Dichlorobis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)tin(IV) and
 bis(4-methylpentan-2-onato-<i>C</i>^4^,<i>O</i>)(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S,S</i>')tin(IV)
 at 150K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1041
_journal_page_last               1043
_journal_paper_doi               10.1107/S0108270101009659
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn(C3 S5 ) (C6 H11 O)2 ]'
_chemical_formula_moiety         'C15 H22 O2 S5 Sn'
_chemical_formula_sum            'C15 H22 O2 S5 Sn'
_chemical_formula_weight         513.32
_chemical_name_systematic
;
Bis(4-methylpentan-2-onato-C^4^,O)(2-thioxo-1,3-dithiole-4,5-dithiolato-
S,S')tin(IV)
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 94.7892(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0670(2)
_cell_length_b                   15.4499(4)
_cell_length_c                   12.2682(2)
_cell_measurement_reflns_used    10433
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2090.34(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0509
_diffrn_reflns_av_sigmaI/netI    .0469
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15800
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  .823
_exptl_absorpt_correction_T_min  .542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV: Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .914
_refine_diff_density_min         -1.220
_refine_ls_extinction_coef       .0050(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0380
_refine_ls_R_factor_gt           .0289
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0678
_reflns_number_gt                4025
_reflns_number_total             4730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1064.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012209