Effect of ground-state twisting on the trans –> cis photoisomerization and TICT state formation of aminostilbenes.
Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming; The journal of physical chemistry. A 113 (2009) 4868–4877; doi:10.1021/jp807748t

data_1516377
_publ_section_title
;
 Effect of ground-state twisting on the trans --&gt; cis
 photoisomerization and TICT state formation of aminostilbenes.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4868
_journal_page_last               4877
_journal_paper_doi               10.1021/jp807748t
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C22 H18 N2'
_chemical_formula_weight         310.38
_space_group_IT_number           60
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_cell_length_a                   12.7108(7)
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_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      2.39
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -40
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
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_exptl_absorpt_correction_T_min  0.9518
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       needle
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_refine_ls_number_reflns         2997
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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^)+(0.0299P)^2^+2.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2477
_reflns_number_total             2997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp807748t_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3403.4(4)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1516377