Two-photon-pumped frequency-upconverted lasing and optical power limiting properties of vinylbenzothiazole-containing compounds in solution
Tang, Xin-Jing; Wu, Li-Zhu; Zhang, Li-Ping; Tung, Chen-Ho; Physical Chemistry Chemical Physics 4 (2002) 5744–5747; doi:10.1039/b206259c

data_7203849
_publ_section_title
;
 Two-photon-pumped frequency-upconverted lasing and optical power
 limiting properties of vinylbenzothiazole-containing compounds in
 solution
;
_journal_coden_ASTM              PPCPFQ
_journal_issue                   23
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5744
_journal_page_last               5747
_journal_paper_doi               10.1039/b206259c
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C19 H21 I N2 O S'
_chemical_formula_weight         452.34
_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           SHELXL-97
_cell_angle_alpha                76.360(2)
_cell_angle_beta                 78.100(2)
_cell_angle_gamma                74.491(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5429(7)
_cell_length_b                   10.9459(10)
_cell_length_c                   12.1974(11)
_cell_measurement_temperature    293(2)
_cell_volume                     931.94(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8859
_diffrn_reflns_theta_full        33.44
_diffrn_reflns_theta_max         33.44
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.748161
_exptl_absorpt_correction_type
'SADABS -Bruker area detector absorption correc'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.659
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.659
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.520
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                3075
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            189061.txt
_cod_data_source_block           2053
_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               7203849