Synthesis and crystal structure of a new stilbazolium salt with large second-order optical nonlinearity
Blanca Ruiz; Zhou Yang; Volker Gramlich; Mojca Jazbinsek; Peter Günter; Journal of Materials Chemistry 16 (2006) 2839–; doi:10.1039/b603049a

data_7203365
_publ_section_title
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 Synthesis and crystal structure of a new stilbazolium salt with large
 second-order optical nonlinearity
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2839
_journal_paper_doi               10.1039/b603049a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C26 H26 N2 O3 S'
_chemical_formula_weight         446.55
_chemical_name_systematic
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?
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_space_group_IT_number           1
_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                70.04(5)
_cell_angle_beta                 73.31(5)
_cell_angle_gamma                83.69(5)
_cell_formula_units_Z            1
_cell_length_a                   7.864(4)
_cell_length_b                   8.054(4)
_cell_length_c                   9.893(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     564.1(5)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1871
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4377
_diffrn_reflns_theta_full        72.33
_diffrn_reflns_theta_max         72.33
_diffrn_reflns_theta_min         9.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      0.609
_refine_ls_R_factor_all          0.2150
_refine_ls_R_factor_gt           0.1299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                1392
_reflns_number_total             3313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603049a.txt
_cod_data_source_block           salt
_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 
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               7203365