Tri(<small>L</small>-isoleucinium) sulfate bisulfate
B. Sridhar; N. Srinivasan; R. K. Rajaram; Acta Crystallographica Section E 57 (2001) o558–o560; doi:10.1107/S1600536801008583

data_2200347
_publ_section_title
;
 Tri(<small>L</small>-isoleucinium) sulfate bisulfate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o558
_journal_page_last               o560
_journal_paper_doi               10.1107/S1600536801008583
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         ' 3C6 H14 N O2 +, H1 S1 O4 -, S1 O4 2- '
_chemical_formula_sum            'C18 H43 N3 O14 S2'
_chemical_formula_weight         589.67
_chemical_name_common            'Tri(L-Isoleucinium) sulfate bisulfate'
_chemical_name_systematic        'Tri(L-Isoleucinium) sulfate bisulfate'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.743(5)
_cell_length_b                   19.418(5)
_cell_length_c                   22.095(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      9.9
_cell_volume                     2893(2)
_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, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_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     .71069
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .121
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4192
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .25
_exptl_absorpt_correction_T_max  .970
_exptl_absorpt_correction_T_min  .945
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'flotation measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         .29
_refine_diff_density_min         -.29
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.15(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .99
_refine_ls_R_factor_all          .145
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                1902
_reflns_number_total             3764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6015.cif
_cod_data_source_block           I
_cod_database_code               2200347
_cod_database_fobs_code          2200347