Novel Means of Controlling the Solid-State Circular Dichroism Property in a Supramolecular Organic Fluorophore Comprising 4-[2-(Methylphenyl)ethynyl]benzoic Acid by Varying the Position of the Methyl Substituent
Nishiguchi, Noriaki; Kinuta, Takafumi; Sato, Tomohiro; Nakano, Yoko; Harada, Takunori; Tajima, Nobuo; Fujiki, Michiya; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane; Crystal Growth & Design 12 (2012) 1859–; doi:10.1021/cg201496j

data_4505901
_publ_section_title
;
 Novel Means of Controlling the Solid-State Circular Dichroism Property in
 a Supramolecular Organic Fluorophore Comprising
 4-[2-(Methylphenyl)ethynyl]benzoic Acid by Varying the Position of the
 Methyl Substituent
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1859
_journal_paper_doi               10.1021/cg201496j
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H23 N O2'
_chemical_formula_weight         357.43
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9953(5)
_cell_length_b                   7.2024(6)
_cell_length_c                   44.908(4)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.81
_cell_volume                     1939.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            17000
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.4422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                4312
_reflns_number_total             4533
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg201496j_si_002.cif
_cod_data_source_block           im0432a
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4505901