6-(3-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
Praveen, A.S.; Jasinski, Jerry P.; Krauss, Shannon T.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 69 (2013) o66–; doi:10.1107/S1600536812049793

data_2237168
_publ_section_title
;
 6-(3-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
;
_journal_coeditor_code           IM2414
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o66
_journal_paper_doi               10.1107/S1600536812049793
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H6 Cl N3 S'
_chemical_formula_moiety         'C10 H6 Cl N3 S'
_chemical_formula_sum            'C10 H6 Cl N3 S'
_chemical_formula_weight         235.70
_chemical_name_systematic
;
6-(3-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.269(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.43804(19)
_cell_length_b                   12.4222(4)
_cell_length_c                   14.1684(4)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3481
_cell_measurement_theta_min      3.1673
_cell_volume                     941.78(5)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et
al.</i>,
2006)
;
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5495
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         72.50
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    5.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.234
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0559P)^2^+0.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1650
_reflns_number_total             1846
_reflns_threshold_expression     I>2sigma(I))
_cod_data_source_file            im2414.cif
_cod_data_source_block           I
_cod_original_cell_volume        941.77(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237168
_cod_database_fobs_code          2237168