Two-photon pumped lasing stilbene-type chromophores containing various terminal donor groups: relationship between lasing efficiency and intramolecular charge transfer
Wang, Xiao-Mei; Zhou, Yu-Fang; Yu, Wen-Tao; Wang, Chun; Fang, Qi; Jiang, Min-Hua; Lei, Hong; Wang, He-Zhou; Journal of Materials Chemistry 10 (2000) 2698–; doi:10.1039/b006764o

data_7204031
_publ_section_title
;
 Two-photon pumped lasing stilbene-type chromophores containing various
 terminal donor groups: relationship between lasing efficiency and
 intramolecular charge transfer
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2698
_journal_paper_doi               10.1039/b006764o
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C26 H27 I N2 O3'
_chemical_formula_weight         542.40
_chemical_name_systematic
; 
 ? 
;
_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           'SHELXTL (Bruker 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.050(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.490(2)
_cell_length_b                   8.2086(8)
_cell_length_c                   21.994(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.988
_cell_measurement_theta_min      5.224
_cell_volume                     2601.5(6)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5640
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Bruker 1996)'
_exptl_crystal_colour            blut
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1034P)^2^+2.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                2527
_reflns_number_total             4353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006764o.txt
_cod_data_source_block           CSPI
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204031