Bond Characterization of a Unique Thiathiophthene Derivative: Combined Charge Density Study and X-ray Absorption Spectroscopy
Yu-Chun Chuang; Ya-Wen Li; I-Jui Hsu; Gene-Hsiang Lee; Yu Wang; Inorganic Chemistry 52 (2013) 10958–10967; doi:10.1021/ic4010455

data_4336159
_publ_section_title
;
 Bond Characterization of a Unique Thiathiophthene Derivative: Combined
 Charge Density Study and X-ray Absorption Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10958
_journal_page_last               10967
_journal_paper_doi               10.1021/ic4010455
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C10 H12 S3'
_chemical_formula_weight         228.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.187(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1072(5)
_cell_length_b                   11.0499(6)
_cell_length_c                   11.4713(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1027.64(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78584
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0373P)^2^+0.0644P] 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                7135
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4010455_si_001.cif
_cod_data_source_block           2,5-Dimethyl-3,4-Trimetylene-6a-thiathioohthene
_cod_original_cell_volume        1027.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336159