Facile Access to Extremely Efficient Energy-Transfer Pairs via an Unexpected Reaction of Squaraines with Ketones
Shuaijun Yang; Jingsong You; Jingbo Lan; Ge Gao; Journal of the American Chemical Society 134 (2012) 11868–11871; doi:10.1021/ja304082h

data_4118337
_publ_contact_author_name
;
;
_publ_section_title
;
 Facile Access to Extremely Efficient Energy-Transfer Pairs via an
 Unexpected Reaction of Squaraines with Ketones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11868
_journal_page_last               11871
_journal_paper_doi               10.1021/ja304082h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C23 H32 N2 O2'
_chemical_formula_sum            'C23 H32 N2 O2'
_chemical_formula_weight         368.51
_chemical_name_systematic
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 ? 
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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  Olex2 1.1
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_cell_length_c                   9.4471(3)
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_cell_measurement_temperature    293(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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  1 omega  -42.00   53.00   0.1000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924   77.0000 -120.0000 950

  2 omega  -47.00  -21.00   0.1000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611    0.0000 -120.0000 260

  3 omega   23.00   69.00   0.1000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611    0.0000 -120.0000 460

  4 omega   -9.00   59.00   0.1000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611 -100.0000   43.0000 680
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0651371000
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_diffrn_orient_matrix_UB_13      -0.0077227000
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_diffrn_orient_matrix_UB_22      -0.0074573000
_diffrn_orient_matrix_UB_23      0.0712512000
_diffrn_orient_matrix_UB_31      -0.0576229000
_diffrn_orient_matrix_UB_32      0.0178254000
_diffrn_orient_matrix_UB_33      0.0223891000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_k_max       32
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
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_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78666
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0667
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.7564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                2476
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304082h_si_001.cif
_cod_data_source_block           111125_s1_ysj
_cod_original_cell_volume        2094.49(13)
_cod_database_code               4118337
_chemical_oxdiff_formula         C20H20N2O2
_reflns_odcompleteness_completeness 94.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32