π-π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes.
Parent, Alexander A.; Ess, Daniel H.; Katzenellenbogen, John A.; The Journal of organic chemistry 79 (2014) 5448–5462; doi:10.1021/jo500457n

data_4029506
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 \p-\p Interaction Energies as Determinants of the Photodimerization of
 Mono-, Di-, and Triazastilbenes.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5448
_journal_page_last               5462
_journal_paper_doi               10.1021/jo500457n
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C12 H8 Cl2 N2'
_chemical_formula_sum            'C12 H8 Cl2 N2'
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_atom_sites_solution_primary     direct
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_audit_update_record
; 
2008-10-05   text and data added, srw 
;
_cell_angle_alpha                87.087(3)
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_cell_length_b                   10.967(2)
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; 
SAINT V7.23A, XPREP V2005/2, TWINABS V2007/5 (Bruker, 2005 & 2007) 
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_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens Platform/CCD'
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_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
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; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 0 1) scattering 
planes of the primary orientation roughly normal to the spindle 
axis. 
;
_exptl_crystal_size_max          0.36
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4567
_reflns_number_total             8412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500457n_si_004.cif
_cod_data_source_block           b21das5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029504--4029507.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4029506