A new fluorophore displaying remarkable solvatofluorochromism and solid-state light emission, and serving as a turn-on fluorescent sensor for cyanide ions
Kimura, Yosuke; Kawajiri, Ikumi; Ueki, Masanori; Morimoto, Takayuki; Nishida, Jun-ichi; Ikeda, Hiroshi; Tanaka, Mirai; Kawase, Takeshi; Organic Chemistry Frontiers 4 (2017) 743–; doi:10.1039/C7QO00029D

data_1553727
_publ_section_title
;
 A new fluorophore displaying remarkable solvatofluorochromism and
 solid-state light emission, and serving as a turn-on fluorescent sensor
 for cyanide ions
;
_journal_issue                   5
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              743
_journal_paper_doi               10.1039/C7QO00029D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C60 H46 N4.5'
_chemical_formula_weight         830.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.8618(12)
_cell_angle_beta                 105.3647(12)
_cell_angle_gamma                91.4814(11)
_cell_formula_units_Z            4
_cell_length_a                   13.8813(6)
_cell_length_b                   14.4392(7)
_cell_length_c                   23.5317(11)
_cell_measurement_reflns_used    19305
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.15
_cell_volume                     4517.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44971
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         20530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2407
_reflns_number_gt                7441
_reflns_number_total             20530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo00029d2.cif
_cod_data_source_block           xtk3z11
_cod_depositor_comments
;

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H92 N9'
_cod_original_formula_weight         1660.03
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               1553727