Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium
Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam; Acta Crystallographica Section C 72 (2016) 432–441; doi:10.1107/S2053229616006458

data_2020491
_publ_section_title
;
 Synthesis, structure and characterization of five new organically
 templated metal sulfates with 2-aminopyridinium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               441
_journal_paper_doi               10.1107/S2053229616006458
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C5 H7 N2)2 [Mg (H2 O)6]3 (S O4)4, 2H2 O'
_chemical_formula_moiety
'2(C5 H7 N2 +), 3(H12 Mg O6 3+), 4(O4 S 2-), 2(H2 O)'
_chemical_formula_sum            'C10 H54 Mg3 N4 O36 S4'
_chemical_formula_weight         1007.74
_chemical_name_systematic
;
Bis(2-aminopyridinium) tris[hexaaquamagnesium(II)] tetrakis(sulfate)
dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
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_cell_length_b                   11.807(4)
_cell_length_c                   14.309(4)
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_cell_measurement_theta_min      2.8390
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
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CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
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DIAMOND (Brandenburg, 1997)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(13)
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -19
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;
[<i>CrysAlis PRO</i> (Rigaku Oxford Diffraction, 2015), based on
expressions
derived  by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4884
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.029
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_refine_ls_R_factor_gt           0.0400
_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^)+(0.0300P)^2^+0.7900P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020489--2020493.cif.'
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