Two dimensional directed π–π interactions in a linear shaped bi-1,3,4-oxadiazole derivative to achieve organic single crystal with highly polarized fluorescence and amplified spontaneous emissions
Qu, Songnan; Lu, Qipeng; Wu, Shaohang; Wang, Lijun; Liu, Xingyuan; Journal of Materials Chemistry 22 (2012) 24605–; doi:10.1039/c2jm35002e

data_7208855
_publ_section_title
;
 Two dimensional directed \p--\p interactions in a linear shaped
 bi-1,3,4-oxadiazole derivative to achieve organic single crystal with
 highly polarized fluorescence and amplified spontaneous emissions
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              24605
_journal_paper_doi               10.1039/c2jm35002e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C24 H26 N4 O4'
_chemical_formula_weight         434.49
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.15(3)
_cell_angle_beta                 105.03(3)
_cell_angle_gamma                97.99(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0873(16)
_cell_length_b                   8.1278(16)
_cell_length_c                   9.3175(19)
_cell_measurement_temperature    293(2)
_cell_volume                     549.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5423
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9785
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       biock
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.107(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1927
_reflns_number_total             2492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm35002e.txt
_cod_data_source_block           z1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        549.59(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208855