Synthesis and characterisation of fluorenone–thiophene-based donor–acceptor oligomers: role of moiety sequence upon packing and electronic properties
Porzio, William; Destri, Silvia; Pasini, Mariacecilia; Giovanella, Umberto; Ragazzi, Massimo; Scavia, Guido; Kotowski, Dariusz; Zotti, Gianni; Vercelli, Barbara; New Journal of Chemistry 34 (2010) 1961–; doi:10.1039/c0nj00045k

data_7053456
_publ_section_title
;
 Synthesis and characterisation of fluorenone--thiophene-based
 donor--acceptor oligomers: role of moiety sequence upon packing and
 electronic properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1961
_journal_paper_doi               10.1039/c0nj00045k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C21 H12 O S2'
_chemical_formula_weight         344.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2009-06-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.862(2)
_cell_length_b                   5.888(2)
_cell_length_c                   18.100(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1581.6(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3558
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.340
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1853
_refine_ls_wR_factor_obs         0.1357
_reflns_number_observed          1457
_reflns_number_total             3442
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c0nj00045k.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.5400P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.5400P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1581.5(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053456