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_4502393
_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 I N O2 P S '
_chemical_formula_sum            'C16 H20 Cl I N O2 P S'
_chemical_formula_weight         483.73
_chemical_name_common
;
(S)-1-(p-iodophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                80.684(9)
_cell_angle_beta                 75.203(8)
_cell_angle_gamma                80.957(9)
_cell_formula_units_Z            8
_cell_length_a                   12.788(3)
_cell_length_b                   13.069(3)
_cell_length_c                   25.533(6)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.6
_cell_volume                     4041.2(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.791
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34999
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.36
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         24930
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0036
_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         0.0841
_reflns_number_gt                24930
_reflns_number_total             27641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg9010967_si_008.cif
_cod_data_source_block           '__(Rp)-1_(S)-2d'
_cod_original_cell_volume        4041.0(17)
_cod_original_formula_sum        'C16 H20 Cl I N O2 P S '
_cod_database_code               4502393