Partial charge transfer in the salt co-crystal of <small>L</small>-ascorbic acid and 4,4'-bipyridine
Sylvester, Eric; McGovern, Mitchell; Young Lee, An; Nguyen, Phanxico; Park, Jungeun; Benedict, Jason B.; Acta Crystallographica Section E 75 (2019) 728–731; doi:10.1107/S2056989019005334

data_2242927
_publ_section_title
;
 Partial charge transfer in the salt co-crystal of
 <small>L</small>-ascorbic acid and 4,4'-bipyridine
;
_journal_coeditor_code           EB2018
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              728
_journal_page_last               731
_journal_paper_doi               10.1107/S2056989019005334
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac
'C10 H9 N2 +, C6 H7.75 O6 0.25 -, C6 H7.25 O6 0.75-'
_chemical_formula_moiety
'C10 H9 N2 +, C6 H7.75 O6 0.25 -, C6 H7.25 O6 0.75-'
_chemical_formula_sum            'C22 H24 N2 O12'
_chemical_formula_weight         508.44
_chemical_name_systematic
;
<i>L</i>-Ascorbic acid--4,4'-bipyridine (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           ' P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_angle_alpha                90
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SAINT (Bruker, 2013)
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APEX2 (Bruker, 2013)
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SAINT (Bruker, 2013)
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<i>OLEX2</i> (Dolomanov et al., 2009)
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<i>OLEX2</i> (Dolomanov et al., 2009)
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<i>olex2.refine</i> (Bourhis et al., 2015)
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SHELXS (Sheldrick, 2008)
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_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0408
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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;
(SADABS; Bruker, 2013)
;
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_refine_ls_abs_structure_details
;
Flack (1983)
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_refine_ls_R_factor_all          0.0472
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8448
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_reflns_threshold_expression     I>=2u(I)
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