Halogen-Bonding Interaction Stabilizing Cluster-type Diastereomeric Salt Crystals
Kobayashi, Yuka; Maeda, Jin; Ando, Tetsuo; Saigo, Kazuhiko; Crystal Growth & Design 10 (2010) 685–; doi:10.1021/cg9010967

data_4502390
_publ_section_title
;
 Halogen-Bonding Interaction Stabilizing Cluster-type Diastereomeric Salt
 Crystals
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              685
_journal_paper_doi               10.1021/cg9010967
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C16 H20 Cl F N O2 P S '
_chemical_formula_sum            'C16 H20 Cl F N O2 P S'
_chemical_formula_weight         375.82
_chemical_name_common
;
(S)-1-(p-fluorophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.645(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.209(5)
_cell_length_b                   21.994(8)
_cell_length_c                   13.600(5)
_cell_measurement_reflns_used    8932
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.8
_cell_volume                     3785(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.8775
_diffrn_measured_fraction_theta_max 0.8775
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32915
_diffrn_reflns_theta_full        30.92
_diffrn_reflns_theta_max         30.92
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     909
_refine_ls_number_reflns         23629
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                23629
_reflns_number_total             32915
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg9010967_si_005.cif
_cod_data_source_block           '__(Rp)-1_(S)-2a'
_cod_original_cell_volume        3785.5(23)
_cod_original_formula_sum        'C16 H20 Cl F N O2 P S '
_cod_database_code               4502390