Disruption of the hexagonal networks of trimesic acid (benzene-1,3,5-tricarboxylic acid, TMA) by acetic acid.
Goldberg, Ilana; Bernstein, Joel; Chemical communications (Cambridge, England)  (2006) 132–134; doi:10.1039/b609263b

data_7101628
_publ_section_title
;
 Disruption of the hexagonal networks of trimesic acid
 (benzene-1,3,5-tricarboxylic acid, TMA) by acetic acid.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              132
_journal_page_last               134
_journal_paper_doi               10.1039/b609263b
_journal_year                    2006
_chemical_formula_moiety         '(C9 O6 H6)3 C2 O2 H4'
_chemical_formula_sum            'C29 H22 O20'
_chemical_formula_weight         681.288
_chemical_name_common
'1,3,5 benzene tricarboxylic acid acetic acid solvate'
_chemical_name_systematic
'1,3,5 benzene tricarboxylic acid acetic acid solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                118.31(3)
_cell_angle_beta                 117.91(3)
_cell_angle_gamma                91.61(3)
_cell_formula_units_Z            18
_cell_length_a                   15.626(3)
_cell_length_b                   16.476(3)
_cell_length_c                   16.562(3)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.46
_cell_volume                     3141.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL, MERCURY'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.2362
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27675
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yelllow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          about.2
_exptl_crystal_size_mid          about.2
_exptl_crystal_size_min          about.2
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         15566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.2786
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                4248
_reflns_number_total             15566
_reflns_threshold_expression     >4sigma(Fo)
_cod_data_source_file            b609263b.txt
_cod_data_source_block           tri
_cod_database_code               7101628