Control of variable composition structures by fluorine substituent in supramolecular organic fluorophore composed of 2-naphthalenecarboxylic acid
Kobayashi, Yuhei; Sato, Tomohiro; Tanaka, Yuki; Harada, Takunori; Kuroda, Reiko; Imai, Yoshitane; CrystEngComm 15 (2013) 4624–; doi:10.1039/c2ce26795k

data_7210034
_publ_section_title
;
 Control of variable composition structures by fluorine substituent in
 supramolecular organic fluorophore composed of 2-naphthalenecarboxylic
 acid
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4624
_journal_paper_doi               10.1039/c2ce26795k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C29 H24 F N O4'
_chemical_formula_weight         469.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.399(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.643(3)
_cell_length_b                   6.0744(16)
_cell_length_c                   31.164(9)
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.32
_cell_volume                     2346.1(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 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  \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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10785
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.9288
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   mult-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2478
_reflns_number_total             3744
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26795k.txt
_cod_data_source_block           imai###_1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210034