Crystal structures, photophysical properties and significantly different two-photon excited fluorescence of the trans- and cis-oligo(phenylene vinylene)
Liu, Zhaodi; Zhang, Ruilong; Zhang, Qiong; Ding, Hongjuan; Wang, Chuankui; Li, Shengli; Zhou, Hongping; Zhang, Shengyi; Wu, Jieying; Tian, Yupeng; RSC Adv. 4 (2014) 2620–; doi:10.1039/C3RA43126F

data_7239153
_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            'C28 H32 N2 O2'
_chemical_formula_weight         428.56
_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                 113.972(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0577(16)
_cell_length_b                   8.8169(15)
_cell_length_c                   16.292(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1188.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6699
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9851
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0571P)^2^+0.1620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1621
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43126f.txt
_cod_data_source_block           liu
_cod_database_code               7239153