Emission enhancement of a coplanar π-conjugated gelator without any auxiliary substituents
Xue, Pengchong; Yao, Boqi; Sun, Jiabao; Zhang, Zhenqi; Lu, Ran; Chemical Communications (Cambridge, United Kingdom) 50 (2014) 10284–10286; doi:10.1039/c4cc04869e

data_7115545
_publ_section_title
;
 Emission enhancement of a coplanar \p-conjugated gelator without any
 auxiliary substituents
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   71
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              10284
_journal_page_last               10286
_journal_paper_doi               10.1039/c4cc04869e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C22 H16 N2 O'
_chemical_formula_weight         324.37
_space_group_IT_number           2
_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                75.04(3)
_cell_angle_beta                 82.36(3)
_cell_angle_gamma                87.09(3)
_cell_formula_units_Z            4
_cell_length_a                   6.0815(10)
_cell_length_b                   12.774(4)
_cell_length_c                   21.916(5)
_cell_measurement_reflns_used    10030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.13
_cell_measurement_theta_min      6.15
_cell_volume                     1630.0(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14716
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             680
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.045(14)
_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   1.527
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.2584
_refine_ls_R_factor_gt           0.1806
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4853
_refine_ls_wR_factor_ref         0.5181
_reflns_number_gt                3142
_reflns_number_total             6916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04869e.cif
_cod_data_source_block           xpc-12shelxl
_cod_depositor_comments
;

2018-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C88 H64 N8 O4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1297.47
_cod_database_code               7115545