A Perforated Molecular Tape in the 1:1 Salt of 4,4'-Trimethylenedipyridine and 1,3,5-Benzenetricarboxylic acid
Ferguson, George; Glidewell, Christopher; McManus, Gordon D.; Meehan, Paul R.; Acta Crystallographica Section C 54 (1998) 418–421; doi:10.1107/S0108270197012110

data_2007091
_publ_section_title
;
 A Perforated Molecular Tape in the 1:1 Salt of
 4,4'-Trimethylenedipyridine and 1,3,5-Benzenetricarboxylic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              418
_journal_page_last               421
_journal_paper_doi               10.1107/S0108270197012110
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C13 H15 N2 1+ , C9 H5 O6 1-'
_chemical_formula_moiety         '(C13 H15 N2) 1+ (C9 H5 O6) 1-'
_chemical_formula_sum            'C22 H20 N2 O6'
_chemical_formula_weight         408.40
_chemical_name_systematic
;
4,4'-Trimethylenedipyridinium (1+) 1,3,5-benzenetricarboxylate (1-)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.151(8)
_cell_angle_beta                 94.253(10)
_cell_angle_gamma                92.019(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7233(8)
_cell_length_b                   8.8573(8)
_cell_length_c                   17.0033(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.10
_cell_measurement_theta_min      8.11
_cell_volume                     995.77(17)
_computing_cell_refinement       'SET4 and CELDIM CAD-4-PC'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1997a), PLUTON (Spek 1997b)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4548
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        10.7
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.168
_refine_ls_extinction_coef       0.0069(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                2593
_reflns_number_total             4548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1242.cif
_cod_data_source_block           9738
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0047P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0047P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        995.77(16)
_cod_database_code               2007091