Chiral inclusion crystallization of achiral tetrakis( p-halophenyl)ethylenes with achiral guest compounds
Tanaka, Koichi; Fujimoto, Daisuke; Altreuther, A.; Oeser, Thomas; Irngartinger, Hermann; Toda, Fumio; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2115–; doi:10.1039/b003473h

data_7213358
_publ_section_title
;
 Chiral inclusion crystallization of achiral
 tetrakis(&#x200A;p-halophenyl)ethylenes with achiral guest compounds
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2115
_journal_paper_doi               10.1039/b003473h
_journal_year                    2000
_chemical_formula_sum            'C26 H16 Cl4'
_chemical_formula_weight         470.19
_chemical_name_systematic
;
Tetra-(4-chlorophenyl)ethene (3)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.9253(4)
_cell_length_b                   15.9655(4)
_cell_length_c                   17.8820(3)
_cell_measurement_reflns_used    77955
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4546.59(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  NONIUS_KAPPA_CCD
_diffrn_measurement_method       '\p- and \w-scans'
_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  0.130
_diffrn_reflns_av_sigmaI/netI    0.112
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77955
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   DENZU_scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    'refined isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.141
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                3607
_reflns_number_total             7077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003473hsup1.cif
_cod_data_source_block           todarac
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        4546.6(2)
_cod_database_code               7213358