Crystal structure and Hirshfeld surface analysis of (2<i>E</i>,2'<i>E</i>)-1,1'-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]
Bouraoui, Hazem; Mechehoud, Youcef; Chetioui, Souheyla; Touzani, Rachid; Medjani, Meriem; Benmilat, Ahmed; Boudjada, Ali; Acta Crystallographica Section E 75 (2019) 1724–1728; doi:10.1107/S2056989019014038

data_2243150
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>,2'<i>E</i>)-1,1'-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1724
_journal_page_last               1728
_journal_paper_doi               10.1107/S2056989019014038
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C30 H20 Cl2 O2 Se'
_chemical_formula_moiety         'C30 H20 Cl2 O2 Se'
_chemical_formula_sum            'C30 H20 Cl2 O2 Se'
_chemical_formula_weight         562.32
_chemical_name_systematic
(2<i>E</i>,2'<i>E</i>)-1,1'-[Selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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-2018/3
_cell_angle_alpha                85.019(8)
_cell_angle_beta                 84.094(6)
_cell_angle_gamma                86.465(7)
_cell_formula_units_Z            1
_cell_length_a                   4.9468(3)
_cell_length_b                   5.8712(6)
_cell_length_c                   21.3530(18)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      3.8710
_cell_volume                     613.68(9)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2013)
;
_computing_data_collection
;
Crysalis PRO (Agilent, 2013)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5341
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.318
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0181P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2465
_reflns_number_total             3672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5517sup1.cif
_cod_data_source_block           I
_cod_database_code               2243150
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              12194
_shelx_res_checksum              20405