Emissions and the application of a series of twisted fluorophores with intramolecular weak hydrogen bonds
Yu, Binhong; Liu, Danyang; Zhang, Jinyan; Li, Zhize; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An; RSC Advances 9 (2019) 13214–; doi:10.1039/C9RA01244C

data_7232696
_publ_section_title
;
 Emissions and the application of a series of twisted fluorophores with
 intramolecular weak hydrogen bonds
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              13214
_journal_paper_doi               10.1039/C9RA01244C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C40 H40 N2 O2'
_chemical_formula_sum            'C40 H40 N2 O2'
_chemical_formula_weight         580.74
_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
_audit_update_record
;
2019-03-29 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.354(2)
_cell_length_b                   12.225(2)
_cell_length_c                   13.653(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1602.4(6)
_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_measurement_device_type  MoK\a
_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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12076
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                1269
_reflns_number_total             2820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra01244c3.cif
_cod_data_source_block           ybh-5-2
_cod_original_cell_volume        1602.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7232696