<i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
de Sousa, Alvaro S.; Hlam, Zanele; Fernandes, Manuel A.; Marques, Helder M.; Acta Crystallographica Section C 66 (2010) o553–o556; doi:10.1107/S0108270110039995

data_2017815
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)ethane-1,2-diaminium
 dichloride
;
_journal_coeditor_code           FG3200
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o553
_journal_page_last               o556
_journal_paper_doi               10.1107/S0108270110039995
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H38 N2 O4 2+ , 2Cl -'
_chemical_formula_moiety         'C18 H38 N2 O4 2+, 2(Cl -)'
_chemical_formula_sum            'C18 H38 Cl2 N2 O4'
_chemical_formula_weight         417.40
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'-
bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.210(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6668(3)
_cell_length_b                   11.7616(4)
_cell_length_c                   9.5471(3)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.74
_cell_volume                     1076.89(6)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13823
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[face-indexed correction using XPREP in SHELXTL (Sheldrick, 2008)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismic
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0461P)^2^+0.0994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2233
_reflns_number_total             2668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017815
_cod_database_fobs_code          2017815