Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model
Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian; Acta Crystallographica Section B 72 (2016) 75–86; doi:10.1107/S2052520615019083

data_2107444
_publ_section_title
;
 Experimental and theoretical charge-density analysis of
 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a
 virtual-atom model
;
_journal_coeditor_code           GW5041
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              75
_journal_page_last               86
_journal_paper_doi               10.1107/S2052520615019083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C24 H34 O2 S2'
_chemical_formula_sum            'C24 H34 O2 S2'
_chemical_formula_weight         418.63
_chemical_name_systematic        '1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro15
_cell_angle_alpha                98.79(16)
_cell_angle_beta                 93.52(15)
_cell_angle_gamma                95.39(15)
_cell_formula_units_Z            1
_cell_length_a                   5.047(5)
_cell_length_b                   6.979(6)
_cell_length_c                   16.333(9)
_cell_measurement_temperature    100.0(10)
_cell_volume                     564.3(9)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.02914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70042
_diffrn_reflns_theta_full        46.85
_diffrn_reflns_theta_max         46.85
_diffrn_reflns_theta_min         3.41
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      0.142
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0425
_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^)+(0.007P)^2^+0.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                9170
_reflns_number_total             9170
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gw5041sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2107444.cif.

 Adding full bibliography for 2107444.cif.
;
_cod_original_cell_volume        564.4(9)
_cod_database_code               2107444
_cod_database_fobs_code          2107444