(<i>E</i>)-2,3-Dichloro-1,1,4,4-tetrakis(4-chlorophenyl)but-2-ene
Shimakoshi, Hisashi; Aritome, Isao; Tokunaga, Mami; Hisaeda, Yoshio; Acta Crystallographica Section E 60 (2004) o1470–o1471; doi:10.1107/S1600536804018537

data_2204208
_publ_section_title
;
 (<i>E</i>)-2,3-Dichloro-1,1,4,4-tetrakis(4-chlorophenyl)but-2-ene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1470
_journal_page_last               o1471
_journal_paper_doi               10.1107/S1600536804018537
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C28 H18 Cl6'
_chemical_formula_moiety         'C28 H18 Cl6'
_chemical_formula_sum            'C28 H18 Cl6'
_chemical_formula_weight         567.12
_chemical_melting_point          234
_chemical_name_systematic
;
(E)-2,3-Dichloro-1,1,4,4-tetrakis(4-chlorophenyl)but-2-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                66.4590(10)
_cell_angle_beta                 88.165(2)
_cell_angle_gamma                67.361(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6756(6)
_cell_length_b                   9.2556(7)
_cell_length_c                   10.2911(8)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.18
_cell_volume                     612.18(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  249
_diffrn_standards_number         84
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.054P)^2^+0.3132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2229
_reflns_number_total             2494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6399.cif
_cod_data_source_block           I
_cod_database_code               2204208
_cod_database_fobs_code          2204208