Crystalline transformations of dinaphthyridinylamine derivatives with alteration of solid-state emission in response to external stimuli
Hagihara, Ryusuke; Harada, Naomi; Karasawa, Satoru; Koga, Noboru; CrystEngComm 17 (2015) 8825–; doi:10.1039/C5CE01126D

data_7221549
_publ_section_title
;
 Crystalline transformations of dinaphthyridinylamine derivatives with
 alteration of solid-state emission in response to external stimuli
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8825
_journal_paper_doi               10.1039/C5CE01126D
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C27 H15 F12 N5 O'
_chemical_formula_sum            'C27 H15 F12 N5 O'
_chemical_formula_weight         653.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   35.203(15)
_cell_length_b                   4.925(2)
_cell_length_c                   30.419(13)
_cell_measurement_temperature    90
_cell_volume                     5274(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23375
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         1.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       beedle
_exptl_crystal_F_000             2624.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2815 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.1(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     811
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                4144
_reflns_number_total             7633
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ce01126d2.cif
_cod_data_source_block           3betaCIF
_cod_depositor_comments
'Adding full bibliography for 7221547--7221549.cif.'
_cod_database_code               7221549