The effect of terminal dimethyl and diethyl substituents on the J-aggregate-like molecular arrangement of bisazomethine dye molecules
Jindo, Takumi; Kim, Byung-Soon; Sasaki, Naho; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya; CrystEngComm 17 (2015) 7213–; doi:10.1039/C5CE00845J

data_7221739
_publ_section_title
;
 The effect of terminal dimethyl and diethyl substituents on the
 J-aggregate-like molecular arrangement of bisazomethine dye molecules
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7213
_journal_paper_doi               10.1039/C5CE00845J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C42 H62 N6 O2'
_chemical_formula_sum            'C42 H62 N6 O2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.067(4)
_cell_angle_beta                 93.088(4)
_cell_angle_gamma                112.605(4)
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_computing_molecular_graphics    'CrystalStructure 4.2'
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_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.32a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            reddishpurple
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.010
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0974P)^2^+0.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3199
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_depositor_comments
'Adding full bibliography for 7221734--7221739.cif.'
_cod_original_cell_volume        1001.74(9)
_cod_database_code               7221739
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