Modified ene–yne compounds: a novel functional material with nonlinear optical properties
Lumpi, Daniel; Stöger, Berthold; Hametner, Christian; Kubel, Frank; Reider, Georg; Hagemann, Hans; Karpfen, Alfred; Fröhlich, Johannes; CrystEngComm 13 (2011) 7194–; doi:10.1039/c1ce06093g

data_7206877
_publ_section_title
;
 Modified ene--yne compounds: a novel functional material with nonlinear
 optical properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              7194
_journal_paper_doi               10.1039/c1ce06093g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H13 N3 S'
_chemical_formula_weight         231.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8314(2)
_cell_length_b                   15.4009(6)
_cell_length_c                   15.6421(5)
_cell_measurement_reflns_used    21812
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.6
_cell_volume                     1163.90(8)
_computing_publication_material  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21682
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.3197
_exptl_crystal_description       rod
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0384
_refine_ls_shift/su_mean         0.0004
_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          0.0293
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                2525
_reflns_number_total             3390
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c1ce06093g.txt
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C12 H13 N3 S1'
_cod_database_code               7206877