#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:47:03 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239155.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_7239155
loop_
_publ_author_name
'Liu, Zhaodi'
'Zhang, Ruilong'
'Zhang, Qiong'
'Ding, Hongjuan'
'Wang, Chuankui'
'Li, Shengli'
'Zhou, Hongping'
'Zhang, Shengyi'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Crystal structures, photophysical properties and significantly different
 two-photon excited fluorescence of the trans- and cis-oligo(phenylene
 vinylene)
;
_journal_issue                   6
_journal_name_full               'RSC Adv.'
_journal_page_first              2620
_journal_paper_doi               10.1039/C3RA43126F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C30 H36 N2 O2'
_chemical_formula_weight         456.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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                 113.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.735(7)
_cell_length_b                   13.866(10)
_cell_length_c                   10.782(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1331.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9860
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.038(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1059
_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)+(0.1702P)²+1.5007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3294
_refine_ls_wR_factor_ref         0.3449
_reflns_number_gt                1641
_reflns_number_total             2339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43126f.txt
_cod_data_source_block           3
_cod_database_code               7239155
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 0.1333(5) 0.2839(3) 0.2640(4) 0.0557(11) Uani 1 1 d .
C2 C 0.0441(6) 0.3385(4) 0.3078(5) 0.0798(16) Uani 1 1 d .
H2 H 0.0557 0.3347 0.3976 0.096 Uiso 1 1 calc R
C3 C -0.0626(8) 0.3990(5) 0.2191(6) 0.102(2) Uani 1 1 d .
H3 H -0.1265 0.4342 0.2468 0.122 Uiso 1 1 calc R
C4 C -0.0723(7) 0.4060(4) 0.0892(6) 0.097(2) Uani 1 1 d .
H4 H -0.1426 0.4462 0.0263 0.116 Uiso 1 1 calc R
C5 C 0.0244(7) 0.3522(4) 0.0547(5) 0.0904(18) Uani 1 1 d .
H5 H 0.0193 0.3586 -0.0329 0.108 Uiso 1 1 calc R
C6 C 0.2359(5) 0.2129(3) 0.3551(4) 0.0583(12) Uani 1 1 d .
H6 H 0.2540 0.2175 0.4464 0.070 Uiso 1 1 calc R
C7 C 0.3055(5) 0.1430(3) 0.3203(4) 0.0555(11) Uani 1 1 d .
H7 H 0.2911 0.1398 0.2297 0.067 Uiso 1 1 calc R
C8 C 0.4037(4) 0.0696(3) 0.4121(4) 0.0511(10) Uani 1 1 d .
C9 C 0.4510(5) -0.0103(3) 0.3605(4) 0.0523(11) Uani 1 1 d .
C10 C 0.5449(5) -0.0778(3) 0.4472(4) 0.0562(11) Uani 1 1 d .
H10 H 0.5750 -0.1305 0.4110 0.067 Uiso 1 1 calc R
C11 C 0.4352(7) -0.0960(4) 0.1613(4) 0.0797(16) Uani 1 1 d .
H11A H 0.4117 -0.1561 0.1945 0.096 Uiso 1 1 calc R
H11B H 0.5422 -0.0944 0.1839 0.096 Uiso 1 1 calc R
C12 C 0.3492(7) -0.0893(4) 0.0100(5) 0.0874(18) Uani 1 1 d D
C13 C 0.4141(11) -0.1598(6) -0.0605(7) 0.131(3) Uani 1 1 d .
H13A H 0.4029 -0.2256 -0.0357 0.157 Uiso 1 1 calc R
H13B H 0.5199 -0.1470 -0.0356 0.157 Uiso 1 1 calc R
C14 C 0.324(2) -0.1438(11) -0.2147(12) 0.239(7) Uani 1 1 d .
H14A H 0.2864 -0.2046 -0.2578 0.359 Uiso 1 1 calc R
H14B H 0.3876 -0.1156 -0.2531 0.359 Uiso 1 1 calc R
H14C H 0.2407 -0.1014 -0.2286 0.359 Uiso 1 1 calc R
C15 C 0.1800(10) -0.0998(7) -0.0273(7) 0.141(3) Uani 1 1 d .
H15A H 0.1261 -0.0920 -0.1233 0.211 Uiso 1 1 calc R
H15B H 0.1483 -0.0514 0.0192 0.211 Uiso 1 1 calc R
H15C H 0.1599 -0.1626 -0.0009 0.211 Uiso 1 1 calc R
H12 H 0.373(11) -0.031(4) -0.027(8) 0.169 Uiso 1 1 d D
N1 N 0.1250(5) 0.2913(3) 0.1370(4) 0.0717(12) Uani 1 1 d .
O1 O 0.3937(4) -0.0166(2) 0.2219(3) 0.0677(10) 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'
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_1
_geom_angle_site_symmetry_3
N1 C1 C2 121.5(4) . .
N1 C1 C6 118.7(4) . .
C2 C1 C6 119.7(4) . .
C1 C2 C3 120.2(5) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 118.4(5) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 118.0(5) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 124.7(5) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
C7 C6 C1 126.3(4) . .
C7 C6 H6 116.8 . .
C1 C6 H6 116.8 . .
C6 C7 C8 125.8(4) . .
C6 C7 H7 117.1 . .
C8 C7 H7 117.1 . .
C10 C8 C9 117.7(4) 3_656 .
C10 C8 C7 121.7(4) 3_656 .
C9 C8 C7 120.6(4) . .
O1 C9 C10 124.3(4) . .
O1 C9 C8 115.4(3) . .
C10 C9 C8 120.2(4) . .
C9 C10 C8 122.1(4) . 3_656
C9 C10 H10 119.0 . .
C8 C10 H10 119.0 3_656 .
O1 C11 C12 108.3(4) . .
O1 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
O1 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C11 C12 C13 109.8(5) . .
C11 C12 C15 110.2(6) . .
C13 C12 C15 115.2(6) . .
C11 C12 H12 112(5) . .
C13 C12 H12 97(5) . .
C15 C12 H12 112(6) . .
C12 C13 C14 105.8(7) . .
C12 C13 H13A 110.6 . .
C14 C13 H13A 110.6 . .
C12 C13 H13B 110.6 . .
C14 C13 H13B 110.6 . .
H13A C13 H13B 108.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C5 N1 C1 117.1(4) . .
C9 O1 C11 119.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(5) .
C1 C2 1.372(7) .
C1 C6 1.463(6) .
C2 C3 1.377(7) .
C2 H2 0.9300 .
C3 C4 1.369(8) .
C3 H3 0.9300 .
C4 C5 1.365(8) .
C4 H4 0.9300 .
C5 N1 1.326(6) .
C5 H5 0.9300 .
C6 C7 1.321(6) .
C6 H6 0.9300 .
C7 C8 1.472(6) .
C7 H7 0.9300 .
C8 C10 1.397(6) 3_656
C8 C9 1.399(6) .
C9 O1 1.371(5) .
C9 C10 1.377(6) .
C10 C8 1.397(6) 3_656
C10 H10 0.9300 .
C11 O1 1.420(6) .
C11 C12 1.506(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.523(9) .
C12 C15 1.538(11) .
C12 H12 0.97(2) .
C13 C14 1.552(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
