Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation.
Balevicius, Vytautas; Bariseviciute, Ruta; Aidas, Kestutis; Svoboda, Ingrid; Ehrenberg, Helmut; Fuess, Hartmut; Physical chemistry chemical physics : PCCP 9 (2007) 3181–3189; doi:10.1039/b701775h

data_7202767
_publ_section_title
;
 Proton transfer in hydrogen-bonded pyridine/acid systems: the role of
 higher aggregation.
;
_journal_issue                   24
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3181
_journal_page_last               3189
_journal_paper_doi               10.1039/b701775h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C7 H4 N2 O6) (C7 H3 N2 O6) (C5 H6 N1)'
_chemical_formula_sum            'C19 H13 N5 O12'
_chemical_formula_weight         503.34
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.860(2)
_cell_length_b                   13.404(5)
_cell_length_c                   22.474(9)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.696
_cell_measurement_theta_min      2.781
_cell_volume                     2066.5(13)
_computing_cell_refinement
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2003)
;
_computing_data_reduction
;
CrysAlis RED-CCD (Oxford Diffraction Limited, 2004)
;
_computing_molecular_graphics    'PLATON-2002 (Spek, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12628
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'none; Friedel pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                1469
_reflns_number_total             2153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701775h.txt
_cod_data_source_block           bal5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     P2c-2n
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7202767