Cyclic trans-stilbenes: synthesis, structural and spectroscopic characterization, photophysical and photochemical properties
Michael Oelgemöller; Bernhard Brem; Rudolf Frank; Siegfried Schneider; Dieter Lenoir; Norbert Hertkorn; Yumi Origane; Peter Lemmen; Johann Lex; Yoshihisa Inoue; J. Chem. Soc., Perkin Trans. 2  (2002) 1760–1771; doi:10.1039/b203167a

data_7204424
_publ_section_title
;
 Cyclic trans-stilbenes: synthesis, structural and spectroscopic
 characterization, photophysical and photochemical properties
;
_journal_issue                   10
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1760
_journal_page_last               1771
_journal_paper_doi               10.1039/b203167a
_journal_year                    2002
_chemical_formula_sum            'C22 H24'
_chemical_formula_weight         288.41
_chemical_melting_point          452.6(5)
_chemical_name_common            japoe09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.29(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.726(1)
_cell_length_b                   7.282(1)
_cell_length_c                   10.756(1)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.37
_cell_volume                     806.39(16)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-scans
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3305
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.054(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.1390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1481
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203167a.txt
_cod_data_source_block           structure_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '179-180 deg' was changed to
'452.6(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 
;
_cod_original_cell_volume        806.39(15)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204424