(<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(1-carboxy-2-methylpropyl)ethylenediammonium dihalide cyclopentanol tetrasolvate (halide = bromide/chloride ≃1:12)
Zmejkovski, Bojana B.; Kaluderović, Goran N.; Gómez-Ruiz, Santiago; Sabo, Tibor J.; Acta Crystallographica Section E 65 (2009) o656–o657; doi:10.1107/S1600536809006679

data_2221061
_publ_section_title
;(<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(1-carboxy-2-methylpropyl)ethylenediammonium
 dihalide cyclopentanol tetrasolvate (halide = bromide/chloride \\simeq 1:12)
;
_journal_coeditor_code           FJ2196
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o656
_journal_page_last               o657
_journal_paper_doi               10.1107/S1600536809006679
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety
'C12 H26 N2 O4 2+, 2(Br0.09 Cl0.91 -), 4(C5 H10 O)'
_chemical_formula_sum            'C32 H66 Br0.17 Cl1.83 N2 O8'
_chemical_formula_weight         685.41
_chemical_name_systematic
;
(<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(1-carboxy-2-
methylpropyl)ethylenediammonium 0.09-bromide 0.91-chloride cyclopentanol
tetrasolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.2037(5)
_cell_length_b                   5.21660(10)
_cell_length_c                   17.2517(5)
_cell_measurement_reflns_used    12428
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3098
_cell_measurement_theta_min      2.8704
_cell_volume                     1893.86(8)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction CCD Oxford Xcalibur S'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28298
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             745.4
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details 'Flack (1983), 2602 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4851
_reflns_number_total             5795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2221061
_cod_database_fobs_code          2221061