Symmetric and asymmetric charge transfer process of two-photon absorbing chromophores: bis-donor substituted stilbenes, and substituted styrylquinolinium and styrylpyridinium derivatives
XiaoMei Wang; Dong Wang; GuangYong Zhou; WenTao Yu; YuFang Zhou; Qi Fang; MinHua Jiang; J. Mater. Chem. 11 (2001) 1600–1605; doi:10.1039/b009769l

data_7204062
_publ_section_title
;
 Symmetric and asymmetric charge transfer process of two-photon
 absorbing chromophores: bis-donor substituted stilbenes, and
 substituted styrylquinolinium and styrylpyridinium derivatives
;
_journal_issue                   6
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1600
_journal_page_last               1605
_journal_paper_doi               10.1039/b009769l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C38 H30 N2'
_chemical_formula_weight         514.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Bruker 1997)'
_cell_angle_alpha                73.503(9)
_cell_angle_beta                 89.978(10)
_cell_angle_gamma                79.759(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6231(12)
_cell_length_b                   11.3337(10)
_cell_length_c                   12.491(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.48
_cell_measurement_theta_min      5.31
_cell_volume                     1417.0(4)
_computing_cell_refinement       'XSCANS(Bruker 1996)'
_computing_data_collection       'XSCANS(Bruker 1996)'
_computing_data_reduction        'XSCANS(Bruker 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker 1997)'
_computing_structure_refinement  'SHELXTL (Bruker 1997)'
_computing_structure_solution    'SHELXTL (Bruker 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.712
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w/2\q
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5951
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.015(2)
_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   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                2218
_reflns_number_total             4863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009769l.txt
_cod_data_source_block           9927
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7204062