Synthesis and characterization of a new layered compound of trimesic acidElectronic supplementary information (ESI) available: top view of the HxBTC anionic network (Fig. S1) and detailed hydrogen bond graph sets present in the interactions linking the two HxBTC sheets within a double layer (Fig. S2). See http://www.rsc.org/suppdata/nj/b1/b108083k/
Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek; New Journal of Chemistry 26 (2002) 381–; doi:10.1039/b108083k

data_7050705
_publ_section_title
;
 Synthesis and characterization of a new layered compound of trimesic
 acidElectronic supplementary information (ESI) available: top view of
 the HxBTC anionic network (Fig. S1) and detailed hydrogen bond graph
 sets present in the interactions linking the two HxBTC sheets within a
 double layer (Fig. S2). See
 http://www.rsc.org/suppdata/nj/b1/b108083k/
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              381
_journal_paper_doi               10.1039/b108083k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         '(C9 H6 O6)4, C12 H12 N2, H2 O'
_chemical_formula_sum            'C48 H38 N2 O25'
_chemical_formula_weight         1042.80
_chemical_name_common
;
trimesic acid, 1,2-bis(4-pyridyl)ethane, 4:1 co-crystal hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                93.282(3)
_cell_angle_beta                 107.930(3)
_cell_angle_gamma                106.375(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4048(8)
_cell_length_b                   12.9345(7)
_cell_length_c                   15.5773(10)
_cell_measurement_reflns_used    11530
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     2252.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f 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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16999
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         7712
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                4374
_reflns_number_total             7712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108083k.txt
_cod_data_source_block           jk0101
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050705