1,2-Bis(3-methyl-2-thienyl)ethane-1,2-dione
Cantalupo, Stefanie A.; Crundwell, Guy; Acta Crystallographica Section E 61 (2005) o3079–o3080; doi:10.1107/S1600536805027108

data_2206802
_publ_section_title
;
 1,2-Bis(3-methyl-2-thienyl)ethane-1,2-dione
;
_journal_coeditor_code           TK6247
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3079
_journal_page_last               o3080
_journal_paper_doi               10.1107/S1600536805027108
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H10 O2 S2'
_chemical_formula_moiety         'C12 H10 O2 S2'
_chemical_formula_sum            'C12 H10 O2 S2'
_chemical_formula_weight         250.34
_chemical_melting_point          343
_chemical_name_common
;
3,3'-dimethyl-2-thenil
;
_chemical_name_systematic
;
1,2-Bis(3-methyl-2-thienyl)ethane-1,2-dione
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.605(3)
_cell_length_b                   5.0901(16)
_cell_length_c                   12.193(4)
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.7
_cell_volume                     584.4(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3871
_diffrn_reflns_theta_full        22.3
_diffrn_reflns_theta_max         29.7
_diffrn_reflns_theta_min         4.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982)
 w = 1/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]  where A~i~ are the
Chebychev coefficients listed below and x= F~calc~/F~max~  Method = Robust
Weighting (Prince, 1982)  W = w[1-(\dF/6\sF)^2^]^2^; A~i~ are: 0.352,
0.362, 0.186 and 0.0821
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                743
_reflns_number_total             1452
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            tk6247.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206802
_cod_database_fobs_code          2206802