Chiral anthracene fluorescence system using achiral 1-naphthylmethylamine
Kobayashi, Yuhei; Tanaka, Yuki; Sato, Tomohiro; Fujiki, Michiya; Kuroda, Reiko; Imai, Yoshitane; CrystEngComm 15 (2013) 6259–; doi:10.1039/c3ce40765a

data_7210329
_publ_section_title
;
 Chiral anthracene fluorescence system using achiral 1-naphthylmethylamine
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6259
_journal_paper_doi               10.1039/c3ce40765a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H21 N O2'
_chemical_formula_weight         403.46
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.172(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.302(6)
_cell_length_b                   8.680(3)
_cell_length_c                   12.923(4)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.61
_cell_volume                     1981.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                3688
_reflns_number_total             5255
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40765a.txt
_cod_data_source_block           imai813_3
_cod_original_cell_volume        1981.5(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7210329