5-[1-(4-Methoxyphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
Sugumar, P.; Sankari, S.; Manisankar, P.; Ponnuswamy, M. N.; Acta Crystallographica Section E 68 (2012) o1784–; doi:10.1107/S1600536812020752

data_2234924
_publ_section_title
;
 5-[1-(4-Methoxyphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
;
_journal_coeditor_code           BT5896
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1784
_journal_paper_doi               10.1107/S1600536812020752
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 N3 O3 Se'
_chemical_formula_moiety         'C19 H19 N3 O3 Se'
_chemical_formula_sum            'C19 H19 N3 O3 Se'
_chemical_formula_weight         416.33
_chemical_name_systematic
;
5-[1-(4-Methoxyphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.293(3)
_cell_angle_beta                 79.670(3)
_cell_angle_gamma                78.888(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3072(5)
_cell_length_b                   8.5468(5)
_cell_length_c                   13.6969(9)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.52
_cell_volume                     931.88(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16582
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.2368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3605
_reflns_number_total             4605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5896.cif
_cod_data_source_block           I
_cod_database_code               2234924
_cod_database_fobs_code          2234924