Nature of the strong electron donor 1,3,6,8-tetrakis(dimethylamino)pyrene and ionicity of its charge transfer complexes
Saito, Gunzi; Hirate, Seiji; Nishimura, Kazukuni; Yamochi, Hideki; Journal of Materials Chemistry 11 (2001) 723–; doi:10.1039/b007319i

data_7204037
_publ_section_title
;
 Nature of the strong electron donor
 1,3,6,8-tetrakis(dimethylamino)pyrene and ionicity of its charge
 transfer complexes
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              723
_journal_paper_doi               10.1039/b007319i
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'C24 H30 N4'
_chemical_formula_sum            'C24 H30 N4'
_chemical_formula_weight         374.52
_chemical_melting_point          479.70(5)
_chemical_name_common            1,3,6,8-tetrakis(dimethylamino)pyrene
_chemical_name_systematic
; 
1,3,6,8-tetrakis(dimethylamino)pyrene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.866(14)
_cell_angle_beta                 98.569(15)
_cell_angle_gamma                107.584(15)
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_cell_length_b                   12.953(2)
_cell_length_c                   9.294(2)
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4
_cell_volume                     998.6(4)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material
;
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12.5
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Mac ScienceMXC-DIP2020K'
_diffrn_measurement_method       'Imageing plate (omega-scan)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_time  1080
_diffrn_standards_number         46
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_refine_diff_density_max         0.443
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     261
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.935
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1112
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3143
_reflns_number_gt                2519
_reflns_number_total             3786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007319i.txt
_cod_data_source_block           TDAP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '206.5-206.6 C' was changed to
'479.70(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 1569 2011-02-09 13:29:24Z adriana 
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_cod_database_code               7204037