4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole: an order–disorder (OD) interpretation of twinning
Stöger, Berthold; Lumpi, Daniel; Fröhlich, Johannes; Acta Crystallographica Section C 67 (2011) o464–o468; doi:10.1107/S0108270111043083

data_2018290
_publ_section_title
;
 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole:
 an order--disorder (OD) interpretation of twinning
;
_journal_coeditor_code           GZ3202
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o464
_journal_page_last               o468
_journal_paper_doi               10.1107/S0108270111043083
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H11 N3 S'
_chemical_formula_moiety         'C11 H11 N3 S'
_chemical_formula_sum            'C11 H11 N3 S'
_chemical_formula_weight         217.29
_chemical_name_systematic
;
4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2261(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6198(3)
_cell_length_b                   7.8465(2)
_cell_length_c                   10.7699(3)
_cell_measurement_reflns_used    33824
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      3.2
_cell_volume                     1065.64(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2006) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4678
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.2445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                3654
_reflns_number_total             4678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018290
_cod_database_fobs_code          2018290