2-Hydroxy-<i>N</i>,<i>N</i>'-diisopropylpropane-1,3-diaminium dichloride
Hou, Xuehui; Zhao, Likui; Acta Crystallographica Section E 66 (2010) o1766–; doi:10.1107/S1600536810023585

data_2226658
_publ_section_title
;
 2-Hydroxy-<i>N</i>,<i>N</i>'-diisopropylpropane-1,3-diaminium
 dichloride
;
_journal_coeditor_code           RZ2467
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1766
_journal_paper_doi               10.1107/S1600536810023585
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H24 N2 O 2+, 2Cl -'
_chemical_formula_moiety         'C9 H24 N2 O 2+ , 2(Cl -)'
_chemical_formula_sum            'C9 H24 Cl2 N2 O'
_chemical_formula_weight         247.20
_chemical_name_systematic
;
2-Hydroxy-<i>N</i>,</i>N</i>'-diisopropylpropane-1,3-diaminium dichloride
;
_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                86.1980(10)
_cell_angle_beta                 88.052(2)
_cell_angle_gamma                83.3080(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2400(10)
_cell_length_b                   10.0081(14)
_cell_length_c                   11.3519(16)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.596
_cell_measurement_theta_min      2.644
_cell_volume                     702.31(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3684
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0480P)^2^+0.1942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1999
_reflns_number_total             2448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2467.cif
_cod_data_source_block           I
_cod_database_code               2226658
_cod_database_fobs_code          2226658