Thermal Single Crystal to Single Crystal Transformation among Crystal Polymorphs in 2-Dimethylamino-5,7-bis(trifluoromethyl)-1,8-naphthyridine and in a 1-Quinoline Analogue
Harada, Naomi; Karasawa, Satoru; Matsumoto, Taisuke; Koga, Noboru; Crystal Growth & Design 13 (2013) 4705–; doi:10.1021/cg401386b

data_4508562
_publ_section_title
;
 Thermal Single Crystal to Single Crystal Transformation among Crystal
 Polymorphs in 2-Dimethylamino-5,7-bis(trifluoromethyl)-1,8-naphthyridine
 and in a 1-Quinoline Analogue
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4705
_journal_paper_doi               10.1021/cg401386b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C12 H9 F6 N3'
_chemical_formula_sum            'C12 H9 F6 N3'
_chemical_formula_weight         309.21
_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                86.723(2)
_cell_angle_beta                 89.963(2)
_cell_angle_gamma                78.969(2)
_cell_formula_units_Z            8
_cell_length_a                   10.8134(15)
_cell_length_b                   15.288(2)
_cell_length_c                   15.328(2)
_cell_measurement_temperature    223
_cell_volume                     2482.9(6)
_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    SIR97
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13094
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         9924
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.5115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                7574
_reflns_number_total             9926
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg401386b_si_005.cif
_cod_data_source_block           120828G_50_0m2
_cod_original_cell_volume        2483.0(6)
_cod_database_code               4508562