Hydrogen bis[<small>L</small>-lysinium(2+)] dichloride perchlorate
Srinivasan, N.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o875–o877; doi:10.1107/S1600536801013484

data_2200438
_publ_section_title
;
 Hydrogen bis[<small>L</small>-lysinium(2+)] dichloride perchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o875
_journal_page_last               o877
_journal_paper_doi               10.1107/S1600536801013484
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'C6 H15 N2 O2 1+, C6 H16 N2 O2 2+, Cl O4 -, 2Cl -'
_chemical_formula_moiety
'C6 H15 N2 O2 1+, C6 H16 N2 O2 2+, Cl O4 -, 2Cl -'
_chemical_formula_sum            'C12 H31 Cl3 N4 O8'
_chemical_formula_weight         465.76
_chemical_name_common
'Hydrogen bis[L-lysinium(2+)] dichloride perchlorate'
_chemical_name_systematic
;
Hydrogen bis[L-lysinium(2+)] dichloride perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   5.0264(6)
_cell_length_b                   20.822(2)
_cell_length_c                   20.897(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.221
_cell_measurement_theta_min      11.317
_cell_volume                     2187.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Softwar'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3207
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .463
_exptl_absorpt_correction_T_max  .891
_exptl_absorpt_correction_T_min  .859
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      1.413
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       plates
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .25
_refine_diff_density_max         .66
_refine_diff_density_min         -.63
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .04(15)
_refine_ls_extinction_coef       .007(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .081
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1519P)^2^+0.4185P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .196
_reflns_number_gt                2427
_reflns_number_total             2905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6030.cif
_cod_data_source_block           lyphf
_cod_database_code               2200438