Tuning the HOMO-LUMO Gap of Pyrene Effectively via Donor-Acceptor Substitution: Positions 4,5 Versus 9,10.
Zöphel, Lukas; Enkelmann, Volker; Müllen, Klaus; Organic letters 15 (2013) 804–807; doi:10.1021/ol303476g

data_1508945
_publ_section_title
;
 Tuning the HOMO-LUMO Gap of Pyrene Effectively via Donor-Acceptor
 Substitution: Positions 4,5 Versus 9,10.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              804
_journal_page_last               807
_journal_paper_doi               10.1021/ol303476g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C28 H22 N4'
_chemical_formula_sum            'C28 H22 N4'
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_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
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_audit_creation_method           CRYSTALS_ver_12.84
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_cell_angle_beta                 97.088(2)
_cell_angle_gamma                90
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_cell_length_a                   9.0368(3)
_cell_length_b                   9.2187(5)
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         3.169
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_exptl_absorpt_coefficient_mu    0.074
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     None
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 

 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 

 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 

 Method = Robust Weighting (Prince, 1982) 

 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 

 A~i~ are: 

 2.91 1.75 2.00 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1221
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_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2034
_reflns_number_total             3549
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ol303476g_si_007.cif
_cod_data_source_block           4cn2tbupy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1117.54(9)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               1508945