(<i>Z</i>)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione
Tittal, Ram K.; Kumar, Satish; Ram, R. N.; Acta Crystallographica Section E 70 (2014) o861–o862; doi:10.1107/S1600536814015463

data_2239755
_publ_section_title
;
 (<i>Z</i>)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o861
_journal_page_last               o862
_journal_paper_doi               10.1107/S1600536814015463
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H8 Cl4 O2'
_chemical_formula_moiety         'C16 H8 Cl4 O2'
_chemical_formula_sum            'C16 H8 Cl4 O2'
_chemical_formula_weight         374.02
_chemical_melting_point          383
_chemical_name_common            Z-1,4-dione
_chemical_name_systematic
;
(<i>Z</i>)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.065(2)
_cell_length_b                   28.668(4)
_cell_length_c                   11.8800(14)
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.17
_cell_volume                     6493.1(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2008) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'publCIF (Westrip, 2010), PLATON (Spek, 2009) and SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31827
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details 'Flack (1983), 1939 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                5194
_reflns_number_total             6044
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2678sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2239755
_cod_database_fobs_code          2239755