2-(3-Methylphenyl)-1,2-benzoselenazol-3(2<i>H</i>)-one
Wang, Liyun; Xu, Ying; Guo, Zhiqiang; Wei, Xuehong; IUCrData 2 (2017) x170532–; doi:10.1107/S2414314617005326

data_1545756
_publ_section_title
;
 2-(3-Methylphenyl)-1,2-benzoselenazol-3(2<i>H</i>)-one
;
_journal_coeditor_code           SU4145
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170532
_journal_paper_doi               10.1107/S2414314617005326
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H11 N O Se'
_chemical_formula_moiety         'C14 H11 N O Se'
_chemical_formula_sum            'C14 H11 N O Se'
_chemical_formula_weight         288.20
_chemical_name_systematic
;
2-(3-Methylphenyl)-1,2-benzoselenazol-3(2<i>H</i>)-one
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.799(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.561(4)
_cell_length_b                   5.9415(16)
_cell_length_c                   12.471(3)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.62
_cell_volume                     1151.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4482
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.621
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0422P)^2^+0.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                1728
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4145sup1.cif
_cod_data_source_block           I
_cod_database_code               1545756
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.738
_shelx_hkl_checksum              56267
_shelx_res_checksum              97285