Role of flexible bulky groups and weak interactions involving halogens in the vapoluminescence of a metal-free dye
Akune, Yoko; Hirosawa, Risa; Takahashi, Hiromi; Shiro, Motoo; Matsumoto, Shinya; RSC Adv.  (2016) –; doi:10.1039/C6RA15966D

data_7226090
_publ_section_title
;
 Role of flexible bulky groups and weak interactions involving halogens in
 the vapoluminescence of a metal-free dye
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15966D
_journal_year                    2016
_chemical_formula_moiety         'C34 H24 Cl4 N6, 2(C6 H6)'
_chemical_formula_sum            'C46 H36 Cl4 N6'
_chemical_formula_weight         814.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-05-10 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.263(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.9806(19)
_cell_length_b                   5.8569(7)
_cell_length_c                   22.172(3)
_cell_measurement_reflns_used    15276
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      3.00
_cell_volume                     1959.0(4)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3490
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
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_diffrn_reflns_theta_min         2.993
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         0.45
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_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2452
_reflns_number_total             3490
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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