5-Methylbenzo[<i>d</i>][2,1,3]selenadiazole
Ouahine, Halima; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke; IUCrData 2 (2017) x170226–; doi:10.1107/S2414314617002267

data_1545508
_publ_section_title
;
 5-Methylbenzo[<i>d</i>][2,1,3]selenadiazole
;
_journal_coeditor_code           RZ4011
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170226
_journal_paper_doi               10.1107/S2414314617002267
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C7 H6 N2 Se'
_chemical_formula_moiety         'C7 H6 N2 Se'
_chemical_formula_sum            'C7 H6 N2 Se'
_chemical_formula_weight         197.10
_chemical_name_systematic
;
5-Methylbenzo[<i>d</i>][2,1,3]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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.6007(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2436(8)
_cell_length_b                   4.7669(4)
_cell_length_c                   14.1543(11)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.90
_cell_volume                     686.58(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.978
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.3807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                1551
_reflns_number_total             1666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1545508
_cod_database_fobs_code          1545508
_shelx_hkl_checksum              72754
_shelx_res_checksum              69211