Crystal Structures and Solid-State Optical Properties of Supramolecular Organic Fluorophore Composed of 1D Columnar Network Structure Consisting of Fluorescent 2-Naphthalenecarboxylic Acid
Nishiguchi, Noriaki; Sato, Tomohiro; Kinuta, Takafumi; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane; Crystal Growth & Design 11 (2011) 827–; doi:10.1021/cg101480x

data_4500360
_publ_section_title
;
 Crystal Structures and Solid-State Optical Properties of Supramolecular
 Organic Fluorophore Composed of 1D Columnar Network Structure Consisting
 of Fluorescent 2-Naphthalenecarboxylic Acid
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              827
_journal_paper_doi               10.1021/cg101480x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_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                 90.5240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2024(5)
_cell_length_b                   6.0955(4)
_cell_length_c                   37.705(3)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.16
_cell_volume                     1655.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            13966
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3293
_reflns_number_total             3813
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg101480x_si_001.cif
_cod_data_source_block           imai021_3
_cod_original_cell_volume        1655.28(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500360