3-Methyl-<i>N</i>-(4-phenyl-1,3-diselenol-2-ylidene)benzamide
Garud, Dinesh R.; Koketsu, Mamoru; Ebihara, Masahiro; Ishihara, Hideharu; Acta Crystallographica Section E 62 (2006) o2133–o2134; doi:10.1107/S1600536806015212

data_2209350
_publ_section_title
;
 3-Methyl-<i>N</i>-(4-phenyl-1,3-diselenol-2-ylidene)benzamide
;
_journal_coeditor_code           WW2018
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2133
_journal_page_last               o2134
_journal_paper_doi               10.1107/S1600536806015212
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H13 N O Se2'
_chemical_formula_moiety         'C17 H13 N O Se2'
_chemical_formula_sum            'C17 H13 N O Se2'
_chemical_formula_weight         405.20
_chemical_name_systematic
;
3-methyl-N-(4-phenyl-1,3-diselenol-2-ylidene)benzamide
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.504(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.847(4)
_cell_length_b                   24.786(19)
_cell_length_c                   12.664(11)
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1479(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and TEXSAN'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11879
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0707
_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^)+(0.0268P)^2^+7.6207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2961
_reflns_number_total             3374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209350