Disordered structure of propane-1,2-diaminium dichloride
Pospieszna-Markiewicz, Izabela; Zielaskiewicz, Ewa; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section E 67 (2011) o371–o372; doi:10.1107/S1600536811001036

data_2229014
_publ_section_title
;
 Disordered structure of propane-1,2-diaminium dichloride
;
_journal_coeditor_code           CV5036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o371
_journal_page_last               o372
_journal_paper_doi               10.1107/S1600536811001036
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C3 H12 N2 2+, 2Cl -'
_chemical_formula_moiety         'C3 H12 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C3 H12 Cl2 N2'
_chemical_formula_weight         147.05
_chemical_name_systematic
;
propane-1,2-diaminium dichloride
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.985(3)
_cell_length_b                   7.079(2)
_cell_length_c                   9.698(2)
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      75.4563
_cell_measurement_theta_min      4.0195
_cell_volume                     754.1(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2817
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.71
_diffrn_reflns_theta_min         7.44
_exptl_absorpt_coefficient_mu    6.95
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details 'Flack (1983), 473 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0669P)^2^+0.1755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1265
_reflns_number_total             1306
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5036.cif
_cod_data_source_block           I
_cod_database_code               2229014
_cod_database_fobs_code          2229014