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_4508561
_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'
_cell_angle_alpha                81.525(3)
_cell_angle_beta                 89.898(3)
_cell_angle_gamma                81.386(3)
_cell_formula_units_Z            4
_cell_length_a                   10.775(2)
_cell_length_b                   10.872(2)
_cell_length_c                   11.032(2)
_cell_measurement_temperature    283
_cell_volume                     1263.5(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      283
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6934
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5262
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.6636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                3358
_reflns_number_total             5262
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg401386b_si_004.cif
_cod_data_source_block           '_G2'
_cod_original_cell_volume        1263.4(5)
_cod_original_formula_sum        'C12 H9 F6 N3 '
_cod_database_code               4508561