6,6-Dimethyl-2<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>-1,3-dithiolo[4,5-<i>f</i>][1,5,3]dithiasilepin-2-one
Li, Hongqi; Zhang, Xuebin; Zhang, Zhongbao; Chen, Zhen; Peng, Jiajian; Acta Crystallographica Section E 68 (2012) o1122–; doi:10.1107/S1600536812011142

data_2234396
_publ_section_title
;
 6,6-Dimethyl-2<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>-1,3-dithiolo[4,5-<i>f</i>][1,5,3]dithiasilepin-2-one
;
_journal_coeditor_code           SJ5206
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1122
_journal_paper_doi               10.1107/S1600536812011142
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H10 O S4 Si'
_chemical_formula_moiety         'C7 H10 O S4 Si'
_chemical_formula_sum            'C7 H10 O S4 Si'
_chemical_formula_weight         266.48
_chemical_melting_point_gt       325
_chemical_melting_point_lt       326
_chemical_name_systematic
;
6,6-Dimethyl-2<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>-1,3-
dithiolo[4,5-<i>f</i>][1,5,3]dithiasilepin-2-one
;
_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
_cell_angle_alpha                69.292(12)
_cell_angle_beta                 85.821(13)
_cell_angle_gamma                83.129(13)
_cell_formula_units_Z            2
_cell_length_a                   6.148(7)
_cell_length_b                   8.569(10)
_cell_length_c                   11.846(14)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.55
_cell_volume                     579.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4000
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0270P)^2^+0.3021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1628
_reflns_number_total             2012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5206.cif
_cod_data_source_block           I
_cod_database_code               2234396
_cod_database_fobs_code          2234396