High Fluorescence Efficiencies and Large Stokes Shifts of Folded Fluorophores Consisting of a Pair of Alkenyl-Tethered, π-Stacked Oligo-p-phenylenes.
He, Bairong; Nie, Han; Chen, Long; Lou, Xiaoding; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong; Organic letters 17 (2015) 6174–6177; doi:10.1021/acs.orglett.5b03152

data_1555462
_publ_section_title
;
 High Fluorescence Efficiencies and Large Stokes Shifts of Folded
 Fluorophores Consisting of a Pair of Alkenyl-Tethered, \p-Stacked
 Oligo-p-phenylenes.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6174
_journal_page_last               6177
_journal_paper_doi               10.1021/acs.orglett.5b03152
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C50 H36, 0.5(C4 H8 O)'
_chemical_formula_sum            'C52 H40 O0.5'
_chemical_formula_weight         672.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                91.20(3)
_cell_angle_beta                 94.10(3)
_cell_angle_gamma                95.60(3)
_cell_formula_units_Z            4
_cell_length_a                   10.110(2)
_cell_length_b                   10.190(2)
_cell_length_c                   36.970(7)
_cell_measurement_reflns_used    14644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.00
_cell_volume                     3779.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            36114
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.2558
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3410
_reflns_number_gt                5444
_reflns_number_total             17029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b03152_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2022-11-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_moiety     '2(C50 H36), C4 H8 O'
_cod_original_formula_sum        'C104 H80 O'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1345.68
_cod_database_code               1555462