Different supramolecular assemblies in two 1:1 proton-transfer compounds of sulfobenzoic acids with aromatic amines
Zhang, Jing; Zhu, Long-Guan; Acta Crystallographica Section C 63 (2007) o484–o486; doi:10.1107/S0108270107033008

data_2016122
_publ_section_title
;
 Different supramolecular assemblies in two 1:1 proton-transfer
 compounds of sulfobenzoic acids with aromatic amines
;
_journal_coeditor_code           SQ3086
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o484
_journal_page_last               o486
_journal_paper_doi               10.1107/S0108270107033008
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H11 N2 +, C7 H5 O5 S -'
_chemical_formula_moiety         'C12 H11 N2 +, C7 H5 O5 S -'
_chemical_formula_sum            'C19 H16 N2 O5 S'
_chemical_formula_weight         384.40
_chemical_name_systematic
;
4-[2-(4-pyridyl)ethenyl]pyridinium 2-carboxybenzenesulfonate
;
_space_group_IT_number           2
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.5
_cell_volume                     874.82(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
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_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.9349
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             400
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_refine_diff_density_min         -0.350
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_refine_ls_number_reflns         3095
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_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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