2-(Phenylselenonyl)pyridine
Gulati, Shivani; Bhasin, K. K.; Potapov, V. A.; Arora, Ekta; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o1791–; doi:10.1107/S1600536813029978

data_2238884
_publ_section_title
;
 2-(Phenylselenonyl)pyridine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1791
_journal_paper_doi               10.1107/S1600536813029978
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H9 N O2 Se'
_chemical_formula_moiety         'C11 H9 N O2 Se'
_chemical_formula_sum            'C11 H9 N O2 Se'
_chemical_formula_weight         266.15
_chemical_name_systematic
;
2-(Phenylselenonyl)pyridine
;
_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                80.683(6)
_cell_angle_beta                 83.494(6)
_cell_angle_gamma                74.614(7)
_cell_formula_units_Z            2
_cell_length_a                   6.1598(5)
_cell_length_b                   7.7223(6)
_cell_length_c                   11.4952(7)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.4840
_cell_measurement_theta_min      3.0766
_cell_volume                     518.83(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8688
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.5019
_exptl_crystal_size_mid          0.2584
_exptl_crystal_size_min          0.1590
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3965
_reflns_number_total             5196
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2170.cif
_cod_data_source_block           I
_cod_database_code               2238884