(1<i>R</i>,2<i>R</i>)/(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethylenediammonium dibromide monohydrate
Kim, Hae-Jo; Lough, Alan J.; Chin, Jik; Acta Crystallographica Section E 63 (2007) o3901–o3901; doi:10.1107/S1600536807040810

data_2215219
_publ_section_title
;(1<i>R</i>,2<i>R</i>)/(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethylenediammonium
 dibromide monohydrate
;
_journal_coeditor_code           LW2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3901
_journal_page_last               o3901
_journal_paper_doi               10.1107/S1600536807040810
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 N2 O2 2+ , 2Br - , H2 O'
_chemical_formula_moiety         'C14 H18 N2 O2 2+ , 2Br - , H2 O'
_chemical_formula_sum            'C14 H20 Br2 N2 O3'
_chemical_formula_weight         424.14
_chemical_name_systematic
;
(1<i>R</i>,2<i>R</i>)/(1<i>S</i>,2<i>S</i>)-1,2-\
Bis(2-hydroxyphenyl)ethylenediammonium dibromide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.321(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4499(5)
_cell_length_b                   16.883(2)
_cell_length_c                   20.042(2)
_cell_measurement_reflns_used    30763
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     1836.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10004
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.425
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.448
_refine_ls_extinction_coef       0.0034(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2162
_reflns_number_total             3233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215219
_cod_database_fobs_code          2215219