Cooperative Enhancement of Two-photon Absorption of Multibranched Compounds with Vinylenes Attaching to the s-Triazine Core
Yue-Zhi Cui; Qi Fang; Gang Xue; Gui-Bao Xu; Lei Yin; Wen-Tao Yu; Chemistry Letters 34 (2005) 644–; doi:10.1246/cl.2005.644

data_8000012
_publ_section_title
;
 Cooperative Enhancement of Two-photon Absorption of Multibranched
 Compounds with Vinylenes Attaching to the s-Triazine Core
;
_journal_issue                   5
_journal_name_full               'Chemistry Letters'
_journal_page_first              644
_journal_paper_doi               10.1246/cl.2005.644
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C30 H35 N5'
_chemical_formula_sum            'C30 H35 N5'
_chemical_formula_weight         465.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.508(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3630(16)
_cell_length_b                   9.2689(11)
_cell_length_c                   18.785(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.226
_cell_measurement_theta_min      4.777
_cell_volume                     2652.0(5)
_computing_cell_refinement       'Bruker xscan(Bruker,1996)'
_computing_data_collection       'Bruker xscan(Bruker,1996)'
_computing_data_reduction        'Bruker xscan(Bruker,1996)'
_computing_molecular_graphics    'Bruker SHELXtl(Bruker,1997)'
_computing_structure_refinement  'Bruker SHELXtl(Bruker,1997)'
_computing_structure_solution    'Bruker SHELXtl(Bruker,1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5911
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.27821
_exptl_absorpt_correction_T_min  0.26182
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker xscan(Bruker,1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.3181
_refine_ls_R_factor_gt           0.1025
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.3128
_reflns_number_gt                1028
_reflns_number_total             4651
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8000012