Crystal Structures, Thermal Properties, and Emission Behaviors ofN,N-R-Phenyl-7-amino-2,4-trifluoromethylquinoline Derivatives: Supercooled Liquid-to-Crystal Transformation Induced by Mechanical Stimuli
Karasawa, Satoru; Hagihara, Ryusuke; Abe, Yuichiro; Harada, Naomi; Todo, Jun-ichi; Koga, Noboru; Crystal Growth & Design 14 (2014) 2468–; doi:10.1021/cg5001842

data_4510393
_publ_section_title
;
 Crystal Structures, Thermal Properties, and Emission Behaviors
 ofN,N-R-Phenyl-7-amino-2,4-trifluoromethylquinoline Derivatives:
 Supercooled Liquid-to-Crystal Transformation Induced by Mechanical
 Stimuli
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2468
_journal_paper_doi               10.1021/cg5001842
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C18 H12 F6 N2'
_chemical_formula_sum            'C18 H12 F6 N2'
_chemical_formula_weight         370.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.332(5)
_cell_angle_beta                 98.571(5)
_cell_angle_gamma                105.946(4)
_cell_formula_units_Z            4
_cell_length_a                   9.616(3)
_cell_length_b                   9.852(3)
_cell_length_c                   18.004(7)
_cell_measurement_temperature    90
_cell_volume                     1554.2(9)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      90(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7340
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.7996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4306
_reflns_number_total             5560
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg5001842_si_001.cif
_cod_data_source_block           PMalpha
_cod_depositor_comments
'Adding full bibliography for 4510391--4510398.cif.'
_cod_database_code               4510393