Bis(dicyclohexylaminium) 2-carboxymethyl-2-hydroxysuccinate ethanol monosolvate
Foroughian, Mahsa; Notash, Behrouz; Shafiee, Abbas; Aghabozorg, Hossein; Foroumadi, Alireza; Acta Crystallographica Section E 68 (2012) o2792–o2793; doi:10.1107/S1600536812035684

data_2236719
_publ_section_title
;
 Bis(dicyclohexylaminium) 2-carboxymethyl-2-hydroxysuccinate ethanol
 monosolvate
;
_journal_coeditor_code           XU5604
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2792
_journal_page_last               o2793
_journal_paper_doi               10.1107/S1600536812035684
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C12 H24 N +, C6 H6 O7 2-, C2 H6 O'
_chemical_formula_moiety         '2(C12 H24 N +), C6 H6 O7 2-, C2 H6 O'
_chemical_formula_sum            'C32 H60 N2 O8'
_chemical_formula_weight         600.82
_chemical_name_systematic
;
Bis(dicyclohexylaminium) 2-carboxymethyl-2-hydroxysuccinate ethanol monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.77(3)
_cell_angle_beta                 92.17(3)
_cell_angle_gamma                95.98(3)
_cell_formula_units_Z            2
_cell_length_a                   10.054(2)
_cell_length_b                   12.329(3)
_cell_length_c                   13.908(3)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.44
_cell_volume                     1687.0(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18454
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0469P)^2^+0.9825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                6897
_reflns_number_total             9009
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5604.cif
_cod_data_source_block           I
_cod_database_code               2236719
_cod_database_fobs_code          2236719