#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208855
loop_
_publ_author_name
'Qu, Songnan'
'Lu, Qipeng'
'Wu, Shaohang'
'Wang, Lijun'
'Liu, Xingyuan'
_publ_section_title
;
 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
;
_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
_chemical_name_systematic
;
?
;
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0854P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
O1 O 0.76326(10) 0.93897(10) 0.91286(9) 0.0350(2) Uani 1 1 d
N1 N 0.92541(13) 0.82976(14) 1.07478(13) 0.0427(3) Uani 1 1 d
C1 C 0.92583(14) 0.94006(14) 1.00047(13) 0.0337(3) Uani 1 1 d
O2 O -0.07005(11) 0.66547(13) 0.65568(11) 0.0465(3) Uani 1 1 d
N2 N 0.74809(13) 0.74569(14) 1.03545(13) 0.0429(3) Uani 1 1 d
C2 C 0.65857(15) 0.81416(14) 0.94173(13) 0.0330(3) Uani 1 1 d
C3 C 0.46909(14) 0.77653(15) 0.86630(13) 0.0326(3) Uani 1 1 d
C4 C 0.40040(15) 0.86687(16) 0.76880(15) 0.0373(3) Uani 1 1 d
H4 H 0.4768(19) 0.9512(19) 0.7526(17) 0.047(4) Uiso 1 1 d
C5 C 0.22104(15) 0.83289(16) 0.69594(14) 0.0387(3) Uani 1 1 d
H5 H 0.1791(18) 0.9023(19) 0.6298(16) 0.045(3) Uiso 1 1 d
C6 C 0.10828(15) 0.70742(16) 0.72111(14) 0.0364(3) Uani 1 1 d
C7 C 0.17598(16) 0.61648(16) 0.82000(15) 0.0396(3) Uani 1 1 d
H7 H 0.092(2) 0.534(2) 0.8337(17) 0.056(4) Uiso 1 1 d
C8 C 0.35470(16) 0.65116(16) 0.89204(15) 0.0380(3) Uani 1 1 d
H8 H 0.3994(18) 0.5826(18) 0.9585(16) 0.044(3) Uiso 1 1 d
C9 C -0.14539(16) 0.75265(18) 0.55030(16) 0.0417(3) Uani 1 1 d
H9B H -0.0948(17) 0.7301(17) 0.4602(16) 0.042(3) Uiso 1 1 d
H9A H -0.1165(18) 0.8785(18) 0.6102(16) 0.043(3) Uiso 1 1 d
C10 C -0.34115(15) 0.67658(17) 0.48722(15) 0.0383(3) Uani 1 1 d
H10B H -0.3630(18) 0.5482(18) 0.4268(16) 0.045(4) Uiso 1 1 d
H10A H -0.3845(18) 0.6907(18) 0.5767(16) 0.049(4) Uiso 1 1 d
C11 C -0.43417(17) 0.76962(19) 0.38254(17) 0.0453(3) Uani 1 1 d
H11B H -0.3824(19) 0.761(2) 0.2985(19) 0.062(4) Uiso 1 1 d
H11A H -0.4065(19) 0.897(2) 0.4449(17) 0.057(4) Uiso 1 1 d
C12 C -0.63137(18) 0.6954(2) 0.31452(19) 0.0546(4) Uani 1 1 d
H12C H -0.663(3) 0.573(3) 0.244(2) 0.095(6) Uiso 1 1 d
H12B H -0.684(3) 0.698(3) 0.401(2) 0.093(6) Uiso 1 1 d
H12A H -0.694(2) 0.760(2) 0.2541(18) 0.061(4) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 O1 C2 102.05(8) .
C1 N1 N2 105.61(9) .
N1 C1 O1 113.58(10) .
N1 C1 C1 128.46(13) 2_777
O1 C1 C1 117.96(12) 2_777
C6 O2 C9 117.91(9) .
C2 N2 N1 106.39(10) .
N2 C2 O1 112.36(10) .
N2 C2 C3 129.60(11) .
O1 C2 C3 118.04(10) .
C4 C3 C8 119.25(10) .
C4 C3 C2 119.92(11) .
C8 C3 C2 120.82(10) .
C5 C4 C3 120.81(11) .
C4 C5 C6 119.65(11) .
O2 C6 C5 124.05(11) .
O2 C6 C7 115.93(11) .
C5 C6 C7 120.02(11) .
C8 C7 C6 119.93(11) .
C7 C8 C3 120.34(11) .
O2 C9 C10 107.66(10) .
C9 C10 C11 111.50(10) .
C12 C11 C10 113.25(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3531(13) .
O1 C2 1.3633(14) .
N1 C1 1.2843(15) .
N1 N2 1.4018(15) .
C1 C1 1.440(2) 2_777
O2 C6 1.3611(14) .
O2 C9 1.4344(15) .
N2 C2 1.2912(15) .
C2 C3 1.4561(16) .
C3 C4 1.3849(16) .
C3 C8 1.3960(17) .
C4 C5 1.3815(16) .
C5 C6 1.3857(17) .
C6 C7 1.3956(17) .
C7 C8 1.3752(17) .
C9 C10 1.5051(17) .
C10 C11 1.5172(16) .
C11 C12 1.5140(19) .
