Tris(diisopropylammonium) hydrogensulfate sulfate
Mohammadnezhad, Gholamhossein Sh.; Amini, Mostafa M.; Khavasi, Hamid Reza; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) o1564–; doi:10.1107/S160053680802237X

data_2219005
_publ_section_title
;
 Tris(diisopropylammonium) hydrogensulfate sulfate
;
_journal_coeditor_code           GK2158
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1564
_journal_paper_doi               10.1107/S160053680802237X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '3C6 H16 N +, H S O4 -, S O4 2-'
_chemical_formula_moiety         '3(C6 H16 N +), H O4 S -, O4 S 2-'
_chemical_formula_sum            'C18 H49 N3 O8 S2'
_chemical_formula_weight         499.72
_chemical_name_systematic
;
Tris(diisopropylammonium) hydrogensulfate sulfate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.973(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6178(6)
_cell_length_b                   16.7410(10)
_cell_length_c                   19.8190(10)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2797.1(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-RED (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-II imaging plate'
_diffrn_measurement_method       'Rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16154
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0492
_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^)+(0.054P)^2^+0.953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4905
_reflns_number_total             6311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        2797.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219005
_cod_database_fobs_code          2219005