4-(4-Chlorophenyl)-1,2,3-selenadiazole
Ravichandran, K.; Ranjith, S.; Sankari, S.; Beemarao, M.; Ponnuswamy, M. N.; IUCrData 3 (2018) x180462–; doi:10.1107/S2414314618004625

data_1549173
_publ_section_title
;
 4-(4-Chlorophenyl)-1,2,3-selenadiazole
;
_journal_coeditor_code           BV4014
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180462
_journal_paper_doi               10.1107/S2414314618004625
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C8 H5 Cl N2 Se'
_chemical_formula_moiety         'C8 H5 Cl N2 Se'
_chemical_formula_sum            'C8 H5 Cl N2 Se'
_chemical_formula_weight         243.55
_chemical_name_systematic
;
4-(4-Chlorophenyl)-1,2,3-selenadiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 97.320(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3353(9)
_cell_length_b                   14.0058(12)
_cell_length_c                   5.9540(4)
_cell_measurement_reflns_used    1286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      1.99
_cell_volume                     854.84(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and
<i>PLATON</i> (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.613
_diffrn_reflns_theta_min         1.987
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  0.6539
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+1.3536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                1282
_reflns_number_total             1787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1549173
_cod_database_fobs_code          1549173
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.654
_shelx_hkl_checksum              49367
_shelx_res_checksum              50565