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_4510391
_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           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.238(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   34.838(14)
_cell_length_b                   4.952(2)
_cell_length_c                   18.965(8)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      28.1347
_cell_measurement_theta_min      2.2189
_cell_volume                     3125(2)
_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_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7809
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fiber
_exptl_crystal_F_000             1504.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     44
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                2249
_reflns_number_total             3360
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg5001842_si_002.cif
_cod_data_source_block           PMbeta
_cod_depositor_comments
'Adding full bibliography for 4510391--4510398.cif.'
_cod_original_cell_volume        3125(3)
_cod_database_code               4510391