A supramolecular ladder-like network from trimesic acid and pyrazine <i>N</i>,<i>N</i>'-dioxide
Yadav, Vitthal N.; Görbitz, Carl Henrik; Acta Crystallographica Section C 70 (2014) 43–45; doi:10.1107/S2053229613032737

data_2019426
_publ_section_title
;
 A supramolecular ladder-like network from trimesic acid and pyrazine
 <i>N</i>,<i>N</i>'-dioxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              43
_journal_page_last               45
_journal_paper_doi               10.1107/S2053229613032737
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C9 H6 O6, C4 H4 N2 O2'
_chemical_formula_moiety         '2(C9 H6 O6), C4 H4 N2 O2'
_chemical_formula_sum            'C22 H16 N2 O14'
_chemical_formula_weight         532.36
_chemical_name_common
'Trimesic acid--pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1)'
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.6210(10)
_cell_angle_beta                 80.7000(10)
_cell_angle_gamma                79.7690(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9521(2)
_cell_length_b                   8.0939(2)
_cell_length_c                   8.6271(2)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      37.37
_cell_measurement_theta_min      2.43
_cell_volume                     531.07(2)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8828
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4246
_reflns_number_total             5615
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gz3247sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C9 H6 O6, 0.5(C4 H4 N2 O2)'
_cod_original_formula_iupac      'C9 H6 O6, 0.5C4 H4 N2 O2'
_cod_original_formula_sum        'C11 H8 N O7'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     266.18
_cod_database_code               2019426
_cod_database_fobs_code          2019426