Temperature-induced pseudopolymorphism of molecular salts from a pyridyl bis-urea macrocycle and naphthalene-1,5-disulfonic acid
Som, Bozumeh; Shue, Jessica R.; Smith, Mark D.; Shimizu, Linda S.; Acta Crystallographica Section C 74 (2018) 75–81; doi:10.1107/S2053229617017600

data_2020988
_publ_section_title
;
 Temperature-induced pseudopolymorphism of molecular salts from a pyridyl
 bis-urea macrocycle and naphthalene-1,5-disulfonic acid
;
_journal_coeditor_code           FN3249
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              75
_journal_page_last               81
_journal_paper_doi               10.1107/S2053229617017600
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'C16 H20 N6 O2 2+, C10 H6 O6 S2 2-, 2C2 H6 O S'
_chemical_formula_moiety
'C16 H20 N6 O2 2+, C10 H6 O6 S2 2-, 2(C2 H6 O S)'
_chemical_formula_sum            'C30 H38 N6 O10 S4'
_chemical_formula_weight         770.90
_chemical_name_systematic
;4,14-Dioxo-3,5,13,15,21,22-hexaazatricyclo[15.3.1.1^7,11^]docosa-1(21),7(22),8,10,17,19-hexaene-21,22-diium naphthalene-1,5-disulfonate dimethyl sulfoxide
disolvate
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
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;
SAINT (Bruker, 2013)
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APEX2 (Bruker, 2014)
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SAINT (Bruker, 2013)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_radiation_monochromator  'mirror optics'
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;
(SADABS; Bruker, 2014)
;
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_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
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_refine_ls_R_factor_gt           0.0343
_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^)+(0.0424P)^2^+0.5072P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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