Tuning of fluorescence efficiency via local modification of the crystal structure by benzyl groups in polymorphs of a pyrazine dye
Akune, Yoko; Hirosawa, Risa; Endo, Natsuko; Hatano, Sayumi; Hosokai, Takuya; Sato, Hiroyasu; Matsumoto, Shinya; CrystEngComm 19 (2017) 1947–; doi:10.1039/C7CE00164A

data_7227814
_publ_section_title
;
 Tuning of fluorescence efficiency via local modification of the crystal
 structure by benzyl groups in polymorphs of a pyrazine dye
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1947
_journal_paper_doi               10.1039/C7CE00164A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C34 H24 Cl4 N6'
_chemical_formula_sum            'C34 H24 Cl4 N6'
_chemical_formula_weight         658.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.1994(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.6554(5)
_cell_length_b                   6.00711(18)
_cell_length_c                   17.9996(5)
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.02
_cell_volume                     1584.61(8)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13776
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.669
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2408
_reflns_number_gt                1151
_reflns_number_total             2751
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ce00164a2.cif
_cod_data_source_block           pClo_160427_3
_cod_depositor_comments
'Adding full bibliography for 7227814--7227815.cif.'
_cod_original_cell_volume        1584.62(8)
_cod_database_code               7227814