Synthesis and crystal structures of (2<i>E</i>)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione and (2<i>E</i>)-1,4-bis(4-bromophenyl)but-2-ene-1,4-dione
Lastovickova, Dominika N.; La Scala, John J.; Sausa, Rosario C.; Acta Crystallographica Section E 74 (2018) 352–356; doi:10.1107/S205698901800230X

data_2242383
_publ_section_title
;
 Synthesis and crystal structures of
 (2<i>E</i>)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione and
 (2<i>E</i>)-1,4-bis(4-bromophenyl)but-2-ene-1,4-dione
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              352
_journal_page_last               356
_journal_paper_doi               10.1107/S205698901800230X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H10 Br2 O2'
_chemical_formula_moiety         'C16 H10 Br2 O2'
_chemical_formula_sum            'C16 H10 Br2 O2'
_chemical_formula_weight         394.06
_chemical_name_systematic
;
(2<i>E</i>)-1,4-Bis(4-bromophenyl)but-2-ene-1,4-dione
;
_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
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.827(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4391(7)
_cell_length_b                   3.9937(2)
_cell_length_c                   12.7244(7)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      26.2050
_cell_measurement_theta_min      2.8490
_cell_volume                     726.92(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector_area_resol_mean 8.0945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6231
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Bourhis <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       irregular
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.430
_refine_ls_extinction_coef       0.0047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/4 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0234P)^2^+0.4382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1228
_reflns_number_total             1470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2724sup1.cif
_cod_data_source_block           2
_cod_database_code               2242383
_cod_database_fobs_code          2242383
_shelx_hkl_checksum              77426
_shelx_res_checksum              30722