Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate) tetrahydrate: a redetermination at 100 K
Ghadermazi, Mohammad; Aghabozorg, Hossein; Sheshmani, Shabnam; Acta Crystallographica Section E 63 (2007) m1919–m1919; doi:10.1107/S1600536807028152

data_2214156
_publ_section_title
;
 Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate)
 tetrahydrate: a redetermination at 100 K
;
_journal_coeditor_code           DN2188
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1919
_journal_page_last               m1919
_journal_paper_doi               10.1107/S1600536807028152
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H12 N2 [Al (H2 O)6]2 (S O4)4 , 8H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+ , 2(Al H12 O6 3+) , 4(S O4 2-) , 8(H2 O)'
_chemical_formula_sum            'C4 H52 Al2 N2 O36 S4'
_chemical_formula_weight         886.68
_chemical_name_systematic
;
Hemi(piperazinediium) hexaaquaaluminium(III) bis(sulfate) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5438(3)
_cell_length_b                   11.9938(5)
_cell_length_c                   21.4916(9)
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.54
_cell_measurement_theta_min      3.11
_cell_volume                     1686.76(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21192
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.8179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4639
_reflns_number_total             4847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2188.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety
'0.5C4 H12 N2 2+ , Al H12 O6 3+ , 2S O4 2- , 4H2 O'
_cod_original_formula_iupac      '(C4 H12 N2)0.5 [Al (H2 O)6] (S O4)2 , 4H2 O'
_cod_original_formula_sum        'C2 H26 Al N O18 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     443.34
_cod_database_code               2214156
_cod_database_fobs_code          2214156