4,4'-Trimethylenedipyridinium dinitrate
Lee, Ting Wai; Lau, Jasmine Po Kwan; Szeto, Lap; Acta Crystallographica Section E 59 (2003) o792–o793; doi:10.1107/S1600536803009589

data_2202137
_publ_section_title
;
 4,4'-Trimethylenedipyridinium dinitrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o792
_journal_page_last               o793
_journal_paper_doi               10.1107/S1600536803009589
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C13 H16 N2 2+, 2N O3 1-'
_chemical_formula_moiety         'C13 H16 N2 2+, 2N O3 1-'
_chemical_formula_sum            'C13 H16 N4 O6'
_chemical_formula_weight         324.29
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.39(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.894(6)
_cell_length_b                   21.037(4)
_cell_length_c                   9.879(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      13.5
_cell_volume                     1516.9(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.03
_diffrn_measured_fraction_theta_max 1.03
_diffrn_measurement_device       AFC-7R
_diffrn_measurement_method       \w/2-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2966
_diffrn_reflns_reduction_process none
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        2.99
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       16.860(4)
_refine_ls_extinction_method
'Zachariasen_type_2_Gaussian_isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[(\s)^2^(Fo)+0.00025(Fo)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                1718
_reflns_number_total             2761
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            ob6242.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202137
_cod_database_fobs_code          2202137