<small>L</small>-Lysine <small>L</small>-lysinium dichloride nitrate
Srinivasan, N.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o888–o890; doi:10.1107/S1600536801014040

data_2200512
_publ_section_title
;
 <small>L</small>-Lysine <small>L</small>-lysinium dichloride nitrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o888
_journal_page_last               o890
_journal_paper_doi               10.1107/S1600536801014040
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C6 H15 N2 O2 1+, H 1+, N O3 1-, 2Cl 1-'
_chemical_formula_moiety         '2C6 H15 N2 O2 1+, H 1+, N O3 1-, 2Cl 1-'
_chemical_formula_sum            'C12 H31 Cl2 N5 O7'
_chemical_formula_weight         428.32
_chemical_name_common
'Bis( L-Lysinium(+)) hydrogen dichloride nitrate'
_chemical_name_systematic
;
Bis( L-Lysinium(+)) hydrogen dichloride nitrate
;
_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                   4.9846(2)
_cell_length_b                   20.604(2)
_cell_length_c                   20.663(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.278
_cell_measurement_theta_min      10.239
_cell_volume                     2122.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     .71070
_diffrn_reflns_av_R_equivalents  .0460
_diffrn_reflns_av_sigmaI/netI    .0607
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3313
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .347
_exptl_absorpt_correction_T_max  .9008
_exptl_absorpt_correction_T_min  .8832
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      1.333
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needles
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .533
_refine_diff_density_min         -.420
_refine_ls_abs_structure_details 'Flack (1983), 714 Friedel pairs'
_refine_ls_abs_structure_Flack   .2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .1185
_refine_ls_R_factor_gt           .0616
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0869P)^2^+3.2345P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1897
_reflns_number_gt                1805
_reflns_number_total             2910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6065.cif
_cod_data_source_block           I
_cod_database_code               2200512
_cod_database_fobs_code          2200512