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_1516379
_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
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 87.026(2)
_cell_angle_gamma                70.912(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2398(7)
_cell_length_b                   9.8013(7)
_cell_length_c                   19.7269(14)
_cell_measurement_reflns_used    2924
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.21
_cell_volume                     1677.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18479
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.253
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5906
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.1880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4084
_reflns_number_total             5906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp807748t_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               1516379