Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores.
Sasaki, Shunsuke; Suzuki, Satoshi; Sameera, W. M. C.; Igawa, Kazunobu; Morokuma, Keiji; Konishi, Gen-Ichi; Journal of the American Chemical Society 138 (2016) 8194–8206; doi:10.1021/jacs.6b03749

data_4130462
_publ_section_title
;
 Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple
 Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8194
_journal_page_last               8206
_journal_paper_doi               10.1021/jacs.6b03749
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C26 H32 N2'
_chemical_formula_sum            'C26 H32 N2'
_chemical_formula_weight         372.55
_chemical_melting_point          543.6(5)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                102.214(13)
_cell_angle_beta                 102.818(12)
_cell_angle_gamma                96.828(13)
_cell_formula_units_Z            1
_cell_length_a                   7.5541(13)
_cell_length_b                   7.9377(15)
_cell_length_c                   9.1231(15)
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.13
_cell_volume                     513.38(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6834
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             202.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                1585
_reflns_number_total             1803
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b03749_si_003.cif
_cod_data_source_block           BDAA7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '270.0-271.0 degC' was
changed to '543.6(5)' -- it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        513.38(17)
_cod_database_code               4130462