(<i>R</i>)-1-Phenylethanaminium–(<i>S</i>,<i>S</i>)-2,3-dibromosuccinate–(<i>R</i>,<i>R</i>)-2,3-dibromosuccinic acid–water (2/1/1/2)
Andreas Fischer; Acta Crystallographica Section E 62 (2006) o1281–o1283; doi:10.1107/S1600536806007628

data_2208750
_publ_section_title
;(<i>R</i>)-1-Phenylethanaminium--(<i>S</i>,<i>S</i>)-2,3-dibromosuccinate--(<i>R</i>,<i>R</i>)-2,3-dibromosuccinic
 acid--water (2/1/1/2)
;
_journal_coeditor_code           WN2006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1281
_journal_page_last               o1283
_journal_paper_doi               10.1107/S1600536806007628
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'C8 H12 N +, 0.5C4 H2 Br2 O4 2-, 0.5C4 H4 Br2 O4, H2 O'
_chemical_formula_moiety
'C8 H12 N +, 0.5C4 H2 Br2 O4 2-, 0.5C4 H4 Br2 O4, H2 O'
_chemical_formula_sum            'C12 H17 Br2 N O5'
_chemical_formula_weight         415.07
_chemical_name_systematic
;
(R)-1-Phenylethanaminium--(S,S)-2,3-dibromosuccinate--
(R,R)-2,3-dibromosuccinic acid--water (2/1/1/2)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.609(2)
_cell_length_b                   13.235(3)
_cell_length_c                   9.689(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    299
_cell_measurement_theta_max      20.22
_cell_measurement_theta_min      8.01
_cell_volume                     1616.9(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1992)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'maXus (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12294
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         4.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.603
_refine_ls_abs_structure_details 'Flack (1983), 1550 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0061P)^2^+4.8215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                2529
_reflns_number_total             3652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1616.8(6)
_cod_database_code               2208750