3-Phenyl-1,5-di-2-thienylpentane-1,5-dione
Meng, Tuan-Jie; Huang, Xian-Qiang; He, Qing-Peng; Wang, Jian-Yong; Acta Crystallographica Section E 64 (2008) o853–; doi:10.1107/S1600536808009884

data_2218090
_publ_section_title
;
 3-Phenyl-1,5-di-2-thienylpentane-1,5-dione
;
_journal_coeditor_code           CV2395
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o853
_journal_paper_doi               10.1107/S1600536808009884
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H16 O2 S2'
_chemical_formula_moiety         'C19 H16 O2 S2'
_chemical_formula_sum            'C19 H16 O2 S2'
_chemical_formula_weight         340.44
_chemical_name_systematic
;
3-Phenyl-1,5-di-2-thienylpentane-1,5-dione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.912(3)
_cell_length_b                   5.8607(8)
_cell_length_c                   20.841(2)
_cell_measurement_reflns_used    1120
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.005
_cell_measurement_theta_min      2.912
_cell_volume                     3409.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.454
_refine_ls_abs_structure_details 'Flack (1983), 2565 Friedel pairs'
_refine_ls_abs_structure_Flack   0.18(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                2006
_reflns_number_total             5636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2395.cif
_cod_data_source_block           I
_cod_original_cell_volume        3409.2(7)
_cod_database_code               2218090
_cod_database_fobs_code          2218090