Crystal structure of (<i>Z</i>)-2,3-dichloro-1,4-bis(4-methoxyphenyl)but-2-ene-1,4-dione
Tittal, Ram K.; Kumar, Satish; Ram, R. N.; Acta Crystallographica Section E 70 (2014) o1049–o1050; doi:10.1107/S1600536814018790

data_2239927
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-2,3-dichloro-1,4-bis(4-methoxyphenyl)but-2-ene-1,4-dione
;
_journal_coeditor_code           FY2117
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1049
_journal_page_last               o1050
_journal_paper_doi               10.1107/S1600536814018790
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H14 Cl2 O4'
_chemical_formula_moiety         'C18 H14 Cl2 O4'
_chemical_formula_sum            'C18 H14 Cl2 O4'
_chemical_formula_weight         365.19
_chemical_name_systematic
;
(<i>Z</i>)-2,3-Dichloro-1,4-bis(4-methoxyphenyl)but-2-ene-1,4-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.565(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.877(3)
_cell_length_b                   9.914(3)
_cell_length_c                   10.294(3)
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.17
_cell_volume                     848.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9879
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1548 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0741P)^2^+0.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3755
_reflns_number_total             4012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2117sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        848.3(5)
_cod_database_code               2239927
_cod_database_fobs_code          2239927
_shelxl_version_number           2.014