Hexane-1,6-diaminium chloride [hydrogen bis(chloroacetate)]
Paul, Agnieszka; Kubicki, Maciej; Acta Crystallographica Section C 65 (2009) o555–o557; doi:10.1107/S0108270109035835

data_2017383
_publ_section_title
;
 Hexane-1,6-diaminium chloride [hydrogen bis(chloroacetate)]
;
_journal_coeditor_code           FN3035
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o555
_journal_page_last               o557
_journal_paper_doi               10.1107/S0108270109035835
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H18 N2 2+, C4 H5 Cl2 O4 -, Cl -'
_chemical_formula_moiety         'C6 H18 N2, C4 H5 Cl2 O4, Cl'
_chemical_formula_sum            'C10 H23 Cl3 N2 O4'
_chemical_formula_weight         341.65
_chemical_name_systematic
;
hexane-1,6-diaminium chloride chloroacetate - chloroacetic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.702(5)
_cell_length_b                   4.4419(4)
_cell_length_c                   18.718(4)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.7991
_cell_measurement_theta_min      2.0390
_cell_volume                     1657.4(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009\\)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009\\)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009\\)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989\\)
and
Mercury (Macrae <i>et al.</i>,  2008\\)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008\\)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008\\)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008\\)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scan'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                1301
_reflns_number_total             1614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017383
_cod_database_fobs_code          2017383