Lamellar aggregation and hydrogen-bonding motifs in 3-(aminocarbonyl)pyridinium perchlorate and hydrogen oxalate
S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 63 (2007) o263–o266; doi:10.1107/S0108270107010098

data_2015881
_publ_section_title
;
 Lamellar aggregation and hydrogen-bonding motifs in
 3-(aminocarbonyl)pyridinium perchlorate and hydrogen oxalate
;
_journal_coeditor_code           AV3074
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o263
_journal_page_last               o266
_journal_paper_doi               10.1107/S0108270107010098
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H7 N2 O +, C2 H O4 -'
_chemical_formula_moiety         'C6 H7 N2 O +, C2 H O4 -'
_chemical_formula_sum            'C8 H8 N2 O5'
_chemical_formula_weight         212.16
_chemical_name_common            'Nicotinamidium oxalate'
_chemical_name_systematic
;
3-(aminocarbonyl)pyridinium oxalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 104.950(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8295(7)
_cell_length_b                   6.3148(5)
_cell_length_c                   11.1883(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.37
_cell_measurement_theta_min      9.83
_cell_volume                     875.75(12)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
Mercury (Version 1.4.1; Macrae <i>et al.</i>,  2006 ) and PLATON (Spek,
2003)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2383
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9618
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      1.590(10)
_exptl_crystal_density_method
;
flotation technique using a liqiud-mixture of xylene and carbon tetrachloride
;
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1457
_reflns_number_total             1916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3074.cif
_cod_data_source_block           II
_cod_original_cell_volume        875.75(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015881
_cod_database_fobs_code          2015881