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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/47/7214758.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_7214758
loop_
_publ_author_name
'Dong, Yujie'
'Xu, Bin'
'Zhang, Jibo'
'Lu, Hongguang'
'Wen, Shanpeng'
'Chen, Feipeng'
'He, Jiating'
'Li, Bao'
'Ye, Ling'
'Tian, Wenjing'
_publ_section_title
;
 Supramolecular interactions induced fluorescent organic nanowires with
 high quantum yield based on 9,10-distyrylanthracene
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6593
_journal_paper_doi               10.1039/c2ce25276g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C34 H30'
_chemical_formula_weight         438.58
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7071(15)
_cell_length_b                   30.672(6)
_cell_length_c                   5.2356(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1233.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9431
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1397P)²+0.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                1323
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25276g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214758
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
C1 C 0.3441(5) 0.69856(14) 0.5726(11) 0.1018(15) Uani 1 1 d .
H1A H 0.2713 0.6851 0.6901 0.153 Uiso 1 1 calc R
H1B H 0.2993 0.6922 0.3999 0.153 Uiso 1 1 calc R
H1C H 0.3455 0.7295 0.5987 0.153 Uiso 1 1 calc R
C2 C 0.5272(4) 0.68088(9) 0.6182(7) 0.0613(9) Uani 1 1 d .
C3 C 0.6429(5) 0.69796(9) 0.8081(6) 0.0601(9) Uani 1 1 d .
H3 H 0.6078 0.7211 0.9064 0.072 Uiso 1 1 calc R
C4 C 0.8095(4) 0.68154(9) 0.8555(6) 0.0571(9) Uani 1 1 d .
C5 C 0.9345(6) 0.70066(13) 1.0601(8) 0.0857(12) Uani 1 1 d .
H5A H 1.0344 0.6820 1.0878 0.128 Uiso 1 1 calc R
H5B H 0.8785 0.7033 1.2164 0.128 Uiso 1 1 calc R
H5C H 0.9708 0.7290 1.0073 0.128 Uiso 1 1 calc R
C6 C 0.8585(4) 0.64681(9) 0.7063(6) 0.0599(9) Uani 1 1 d .
H6 H 0.9699 0.6352 0.7361 0.072 Uiso 1 1 calc R
C7 C 0.7451(4) 0.62901(9) 0.5140(6) 0.0556(9) Uani 1 1 d .
C8 C 0.5810(5) 0.64694(9) 0.4736(7) 0.0597(9) Uani 1 1 d .
H8 H 0.5041 0.6356 0.3438 0.072 Uiso 1 1 calc R
C9 C 0.7883(5) 0.59246(11) 0.3439(7) 0.0710(10) Uani 1 1 d .
H9 H 0.7029 0.5852 0.2149 0.085 Uiso 1 1 calc R
C10 C 0.9264(5) 0.56995(11) 0.3518(7) 0.0656(9) Uani 1 1 d .
H10 H 1.0134 0.5764 0.4803 0.079 Uiso 1 1 calc R
C11 C 0.9604(4) 0.53409(9) 0.1719(6) 0.0526(8) Uani 1 1 d .
C12 C 1.1043(4) 0.53780(9) 0.0263(5) 0.0472(8) Uani 1 1 d .
C13 C 1.2115(4) 0.57575(10) 0.0400(6) 0.0590(9) Uani 1 1 d .
H13 H 1.1877 0.5980 0.1526 0.071 Uiso 1 1 calc R
C14 C 1.3467(5) 0.58026(11) -0.1065(7) 0.0652(9) Uani 1 1 d .
H14 H 1.4164 0.6050 -0.0909 0.078 Uiso 1 1 calc R
C15 C 1.3818(5) 0.54750(11) -0.2823(8) 0.0773(11) Uani 1 1 d .
H15 H 1.4735 0.5510 -0.3852 0.093 Uiso 1 1 calc R
C16 C 1.2840(5) 0.51092(11) -0.3037(8) 0.0740(11) Uani 1 1 d .
H16 H 1.3086 0.4898 -0.4231 0.089 Uiso 1 1 calc R
C17 C 1.1442(4) 0.50393(9) -0.1478(6) 0.0522(8) Uani 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'
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
C8 C2 C3 118.6(3) . .
C8 C2 C1 120.4(4) . .
C3 C2 C1 121.0(3) . .
C2 C3 C4 121.6(3) . .
C3 C4 C6 118.0(3) . .
C3 C4 C5 121.2(3) . .
C6 C4 C5 120.8(3) . .
C7 C6 C4 121.6(3) . .
C8 C7 C6 117.9(3) . .
C8 C7 C9 117.2(3) . .
C6 C7 C9 124.9(3) . .
C2 C8 C7 122.2(3) . .
C10 C9 C7 128.4(4) . .
C9 C10 C11 125.1(4) . .
C12 C11 C17 119.2(3) . 3_765
C12 C11 C10 118.3(3) . .
C17 C11 C10 122.4(3) 3_765 .
C11 C12 C13 121.3(3) . .
C11 C12 C17 120.6(3) . .
C13 C12 C17 118.0(3) . .
C14 C13 C12 121.7(3) . .
C13 C14 C15 119.9(3) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 121.5(3) . .
C11 C17 C16 121.7(3) 3_765 .
C11 C17 C12 120.2(3) 3_765 .
C16 C17 C12 118.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.512(5) .
C2 C8 1.372(4) .
C2 C3 1.381(5) .
C3 C4 1.382(5) .
C4 C6 1.392(4) .
C4 C5 1.499(5) .
C6 C7 1.388(5) .
C7 C8 1.379(5) .
C7 C9 1.487(5) .
C9 C10 1.266(5) .
C10 C11 1.486(4) .
C11 C12 1.403(4) .
C11 C17 1.417(4) 3_765
C12 C13 1.425(4) .
C12 C17 1.432(4) .
C13 C14 1.352(5) .
C14 C15 1.404(5) .
C15 C16 1.351(5) .
C16 C17 1.421(5) .
C17 C11 1.417(4) 3_765
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198230
