3-[(4-Oxo-4<i>H</i>-thiochromen-3-yl)methyl]-4<i>H</i>-thiochromen-4-one
Somasundaram, M.; Athavan, S.; Balasubramanian, K. K.; Saiganesh, R.; Kabilan, S.; Acta Crystallographica Section E 69 (2013) o358–; doi:10.1107/S1600536813001906

data_2237517
_publ_section_title
;
 3-[(4-Oxo-4<i>H</i>-thiochromen-3-yl)methyl]-4<i>H</i>-thiochromen-4-one
;
_journal_coeditor_code           LH5551
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o358
_journal_paper_doi               10.1107/S1600536813001906
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H12 O2 S2'
_chemical_formula_moiety         'C19 H12 O2 S2'
_chemical_formula_sum            'C19 H12 O2 S2'
_chemical_formula_weight         336.41
_chemical_melting_point_gt       489
_chemical_melting_point_lt       493
_chemical_name_common            bisthiochromanone
_chemical_name_systematic
;
3-[(4-Oxo-4<i>H</i>-thiochromen-3-yl)methyl]-4<i>H</i>-thiochromen-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.918(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9480(5)
_cell_length_b                   11.8649(5)
_cell_length_c                   11.1416(5)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.49
_cell_volume                     1494.14(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>Jmol</i> (Hanson, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5040
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1410
_reflns_number_total             1631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5551.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237517
_cod_database_fobs_code          2237517