Crystal structure of tris(piperidinium) hydrogen sulfate sulfate
Lukianova, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam; Acta Crystallographica Section E 71 (2015) 1444–1446; doi:10.1107/S2056989015020538

data_2241292
_publ_section_title
;
 Crystal structure of tris(piperidinium) hydrogen sulfate sulfate
;
_journal_coeditor_code           ZS2349
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1107/S2056989015020538
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '3C5 H12 N +, H S O4 -, S O4 2-'
_chemical_formula_moiety         '3(C5 H12 N +), H O4 S -, O4 S 2-'
_chemical_formula_sum            'C15 H37 N3 O8 S2'
_chemical_formula_weight         451.60
_chemical_name_common            'tris(piperidinium) hydrogen sulfate sulfate'
_chemical_name_systematic
;
Tris(piperidinium) hydrogen sulfate sulfate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_cell_length_b                   17.922(5)
_cell_length_c                   11.161(4)
_cell_measurement_reflns_used    12552
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      29.3900
_cell_measurement_theta_min      2.2160
_cell_volume                     2091.1(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku Oxford, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku Oxford, 2015)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg, 1997)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector_area_resol_mean 10.6249
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_diffrn_measurement_device       'four-circle CCD diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0392
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         29.409
_diffrn_reflns_theta_min         2.711
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.994
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku Oxford, 2015), based on expressions
of Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.1863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0831
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_reflns_threshold_expression     I>2\s(I)
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_shelx_hkl_checksum              84418
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