Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone.
Hübscher, Jörg; Augustin, André U; Seichter, Wilhelm; Weber, Edwin; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1560–1562; doi:10.1107/S2056989017013342

data_2311433
_publ_section_title
;
 Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone.
;
_journal_coeditor_code           QM2119
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1560
_journal_page_last               1562
_journal_paper_doi               10.1107/S2056989017013342
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H6 O S2'
_chemical_formula_moiety         'C9 H6 O S2'
_chemical_formula_sum            'C9 H6 O S2'
_chemical_formula_weight         194.26
_chemical_name_common
;
Di(thiophen-3-yl) ketone
;
_chemical_name_systematic
;
Bis(thiophen-3-yl)methanone
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9464(2)
_cell_length_b                   11.5015(5)
_cell_length_c                   19.2970(9)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      3.17
_cell_volume                     875.88(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6469
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         3.543
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                667
_reflns_number_total             972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2119sup1.cif
_cod_data_source_block           I
_cod_database_code               2311433
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              845
_shelx_res_checksum              51602