#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/47/7234771.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_7234771
loop_
_publ_author_name
'Fangyi Chen'
'Taiji Tian'
'Binglian Bai'
'Jian Wang'
'Haitao Wang'
'Min Li'
_publ_section_title
;
 Crystal structures, intermolecular interactions and fluorescence
 properties of a series of symmetrical bi-1,3,4-oxadiazole derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4451
_journal_page_last               4458
_journal_paper_doi               10.1039/C6TC00324A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C12 H6 N4 O2 S2'
_chemical_formula_weight         302.33
_chemical_name_common            TBOXD
_chemical_name_systematic        2,2-bis(thienyl)-bi-1,3,4-oxadiazole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8535(8)
_cell_length_b                   15.665(3)
_cell_length_c                   10.114(2)
_cell_measurement_reflns_used    1370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.30
_cell_volume                     604.6(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5755
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             308
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0428
_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)+(0.0664P)²+0.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1105
_reflns_number_total             1370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-4451.cif
_cod_data_source_block           tboxd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7234771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.04876(14) 0.31861(4) 0.30952(5) 0.0303(2) Uani 1 1 d . . .
O1 O 0.4727(4) 0.11568(9) 0.51087(14) 0.0260(3) Uani 1 1 d . . .
C7 C 0.2579(5) 0.16278(14) 0.41902(19) 0.0256(4) Uani 1 1 d . . .
N1 N 0.0812(5) 0.11614(12) 0.32714(18) 0.0305(4) Uani 1 1 d . . .
C4 C 0.2566(5) 0.25422(14) 0.43456(19) 0.0242(4) Uani 1 1 d . . .
N2 N 0.1827(5) 0.03120(11) 0.35665(18) 0.0308(4) Uani 1 1 d . . .
C3 C 0.4092(5) 0.30134(13) 0.5437(2) 0.0246(4) Uani 1 1 d . . .
H3 H 0.5334 0.2779 0.6205 0.029 Uiso 1 1 calc R . .
C8 C 0.4098(5) 0.03456(12) 0.4637(2) 0.0256(4) Uani 1 1 d . . .
C2 C 0.3504(6) 0.39012(13) 0.5225(2) 0.0278(5) Uani 1 1 d . . .
H2 H 0.4326 0.4318 0.5846 0.033 Uiso 1 1 calc R . .
C1 C 0.1601(6) 0.40777(14) 0.4012(2) 0.0305(5) Uani 1 1 d . . .
H1 H 0.0983 0.4627 0.3720 0.037 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
C1 S1 C4 91.39(11) . .
C8 O1 C7 101.69(15) . .
N1 C7 O1 112.93(19) . .
N1 C7 C4 128.90(19) . .
O1 C7 C4 118.17(17) . .
C7 N1 N2 106.11(17) . .
C3 C4 C7 127.40(19) . .
C3 C4 S1 111.97(16) . .
C7 C4 S1 120.63(15) . .
C8 N2 N1 105.93(16) . .
C4 C3 C2 111.07(18) . .
N2 C8 O1 113.34(18) . .
N2 C8 C8 128.4(2) . 3_656
O1 C8 C8 118.3(2) . 3_656
C1 C2 C3 112.80(19) . .
C2 C1 S1 112.77(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.698(2) .
S1 C4 1.725(2) .
O1 C8 1.367(2) .
O1 C7 1.371(2) .
C7 N1 1.298(3) .
C7 C4 1.441(3) .
N1 N2 1.407(3) .
C4 C3 1.389(3) .
N2 C8 1.295(3) .
C3 C2 1.420(3) .
C8 C8 1.433(4) 3_656
C2 C1 1.368(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132568141
