4-[3-(4-Pyridyl)propyl]pyridinium trihydrogen pyromellitate
Knapp, Warren R.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) o1987–o1989; doi:10.1107/S1600536807013086

data_2212962
_publ_section_title
;
 4-[3-(4-Pyridyl)propyl]pyridinium trihydrogen pyromellitate
;
_journal_coeditor_code           LH2340
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1987
_journal_page_last               o1989
_journal_paper_doi               10.1107/S1600536807013086
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H15 N2 + , C10 H5 O8 -'
_chemical_formula_moiety         'C13 H15 N2 + , C10 H5 O8 -'
_chemical_formula_sum            'C23 H20 N2 O8'
_chemical_formula_weight         452.41
_chemical_name_systematic
;
4-[3-(4-Pyridyl)propyl]pyridinium trihydrogen pyromellitate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.609(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3743(7)
_cell_length_b                   39.127(6)
_cell_length_c                   11.897(2)
_cell_measurement_reflns_used    20817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.08
_cell_volume                     2013.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'Crystal Maker (Palmer, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20817
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.065P)^2^+0.3571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2944
_reflns_number_total             4818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2340.cif
_cod_data_source_block           I
_cod_original_cell_volume        2013.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212962
_cod_database_fobs_code          2212962