Intra- and intermolecular Se···<i>X</i> (<i>X</i> = Se, O) interactions in selenium-containing heterocycles: 3-benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole
Linden, Anthony; Zhou, Yuehui; Heimgartner, Heinz; Acta Crystallographica Section C 70 (2014) 482–487; doi:10.1107/S2053229614008237

data_2019512
_publ_section_title
;
 Intra- and intermolecular Se&#x00B7;&#x00B7;&#x00B7;<i>X</i> (<i>X</i> =
 Se, O) interactions in selenium-containing heterocycles:
 3-benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole
;
_journal_coeditor_code           KY3053
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              482
_journal_page_last               487
_journal_paper_doi               10.1107/S2053229614008237
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H13 N3 O2 Se2'
_chemical_formula_moiety         'C13 H13 N3 O2 Se2'
_chemical_formula_sum            'C13 H13 N3 O2 Se2'
_chemical_formula_weight         401.18
_chemical_name_common
;
3-Benzoylimino-5-(morpholin-4-yl)-1,2,4-diselenazole
;
_chemical_name_systematic
;
<i>N</i>-[5-(morpholin-4-yl)-3<i>H</i>-1,2,4-diselenazol-3-ylidene]benzamide
;
_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           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.923(5)
_cell_length_b                   6.807(4)
_cell_length_c                   15.166(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      39.4
_cell_volume                     1430.1(11)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2013), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)'
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3406
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.700
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0358P)^2^+0.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2135
_reflns_number_total             3275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3053sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019512.cif.'
_cod_original_cell_volume        1430.0(10)
_cod_database_code               2019512
_cod_database_fobs_code          2019512
_shelx_hkl_checksum              31540
_shelx_res_checksum              7075
_shelxl_version_number           .2013