Chiral inclusion crystallization of tetra(p-bromophenyl)ethylene by exposure to the vapor of achiral guest molecules: a novel racemic-to-chiral transformation through gas–solid reaction
Tanaka, Koichi; Fujimoto, Daisuke; Oeser, Thomas; Irngartinger, Hermann; Toda, Fumio; Chemical Communications  (2000) 413–; doi:10.1039/a909782a

data_7110819
_publ_contact_author
;
     H. Irngartinger
     Organisch-Chemisches Institut
     Universit?"at Heidelberg     Im Neuenheimer Feld 270
     D-69120 Heidelberg
;
_publ_section_title
;
 Chiral inclusion crystallization of tetra(p-bromophenyl)ethylene by
 exposure to the vapor of achiral guest molecules: a novel
 racemic-to-chiral transformation through gas--solid reaction
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              413
_journal_paper_doi               10.1039/a909782a
_journal_year                    2000
_chemical_formula_sum            'C26 H16 Br4'
_chemical_formula_weight         648.03
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_date             08-27-98
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.173(2)
_cell_length_b                   16.512(1)
_cell_length_c                   18.024(2)
_cell_measurement_reflns_used    46535
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.7
_cell_volume                     4813.3(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?w
_diffrn_radiation_type           'Mo K?a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44574
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    6.719
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.00085(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3159
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s^2^(Fo) + 0.00018|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                3159
_reflns_number_total             5522
_reflns_threshold_expression     F^2^>2.0?s(F^2^)
_cod_data_source_file            a909782asup1.cif
_cod_data_source_block           XR0190raplt_Ehime_Univ._(P
_cod_original_cell_volume        4813(1)
_cod_original_sg_symbol_H-M      'P 21/c 21/c 2/n'
_cod_original_formula_sum        'C26 H16 Br4 '
_cod_database_code               7110819