Crystal structure of 1,1'-[selanediylbis(4,1-phenylene)]bis(2-chloroethan-1-one)
Bouraoui, Hazem; Boudjada, Ali; Hamdouni, Noudjoud; Mechehoud, Youcef; Meinnel, Jean; Acta Crystallographica Section E 71 (2015) o935–o936; doi:10.1107/S2056989015019969

data_2241314
_publ_section_title
;
 Crystal structure of
 1,1'-[selanediylbis(4,1-phenylene)]bis(2-chloroethan-1-one)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o935
_journal_page_last               o936
_journal_paper_doi               10.1107/S2056989015019969
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H12 Cl2 O2 Se'
_chemical_formula_moiety         'C16 H12 Cl2 O2 Se'
_chemical_formula_sum            'C16 H12 Cl2 O2 Se'
_chemical_formula_weight         386.12
_chemical_name_systematic
;
1,1'-[Selanediylbis(4,1-phenylene)]bis(2-chloroethan-1-one)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/6
_cell_angle_alpha                104.612(9)
_cell_angle_beta                 95.886(8)
_cell_angle_gamma                91.102(8)
_cell_formula_units_Z            2
_cell_length_a                   7.9664(7)
_cell_length_b                   9.2804(10)
_cell_length_c                   10.9045(12)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      3.88
_cell_volume                     775.14(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
Xcalibur (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8193
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         31.993
_diffrn_reflns_theta_min         3.345
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.1701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2878
_reflns_number_total             4862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5221sup1.cif
_cod_data_source_block           I
_cod_database_code               2241314
_cod_database_fobs_code          2241314
_shelx_hkl_checksum              30448
_shelx_res_checksum              11176
_shelxl_version_number           2014/6