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_4502386
_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_melting_point          438
_chemical_name_common
;
(R)-1-(p-fluorophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.738(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.30(3)
_cell_length_b                   7.399(10)
_cell_length_c                   11.91(2)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.8
_cell_volume                     1861(5)
_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 0.5700
_diffrn_measured_fraction_theta_max 0.5700
_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  0.082
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4788
_diffrn_reflns_theta_full        31.30
_diffrn_reflns_theta_max         31.30
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3599
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0030
_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         0.0800
_reflns_number_gt                3599
_reflns_number_total             4788
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg9010967_si_001.cif
_cod_data_source_block           '__(Rp)-1_(R)-2a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '438 K' was changed to '438' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1860.1(44)
_cod_original_formula_sum        'C16 H20 Cl F N O2 P S '
_cod_database_code               4502386