Systematic Investigations on 1,2,3-Triazole-Based Compounds Capable of Second Harmonic Generation
Lumpi, Daniel; Glöcklhofer, Florian; Holzer, Brigitte; Stöger, Berthold; Hametner, Christian; Reider, Georg A.; Fröhlich, Johannes; Crystal Growth & Design 14 (2014) 1018–; doi:10.1021/cg4014762

data_4510214
_publ_section_title
;
 Systematic Investigations on 1,2,3-Triazole-Based Compounds Capable of
 Second Harmonic Generation
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1018
_journal_paper_doi               10.1021/cg4014762
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C12 H13 N3 O2 S'
_chemical_formula_weight         263.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.601(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7944(6)
_cell_length_b                   23.318(2)
_cell_length_c                   9.1374(9)
_cell_measurement_reflns_used    26544
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.4
_cell_volume                     1223.7(2)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19745
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.4288
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.03
_refine_ls_goodness_of_fit_ref   2.87
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                4624
_reflns_number_total             5297
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            9ba_ZMSO2M-4P.cif
_cod_data_source_block           9ba
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C12 H13 N3 O2 S1'
_cod_database_code               4510214