Solid-state self-assembly of a complex from 1,3,5-benzenetricarboxylic acid and 1,3,5-trihydroxybenzene: influence of strong O–H···O and C–H···O hydrogen bonds
Liu, Rong; Mok, Kum-Fun; Valiyaveettil, Suresh; New Journal of Chemistry 25 (2001) 890–; doi:10.1039/b102098f

data_7051122
_publ_section_title
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 Solid-state self-assembly of a complex from 1,3,5-benzenetricarboxylic
 acid and 1,3,5-trihydroxybenzene: influence of strong
 O--H&#x00B7;&#x00B7;&#x00B7;O and C--H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bonds
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_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              890
_journal_paper_doi               10.1039/b102098f
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C24 H18 O15'
_chemical_formula_weight         546.38
_chemical_name_common            'Trimesic acid. phloroglucinol'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.756(1)
_cell_angle_beta                 80.888(1)
_cell_angle_gamma                81.243(1)
_cell_formula_units_Z            2
_cell_length_a                   7.1504(1)
_cell_length_b                   13.5269(2)
_cell_length_c                   13.5587(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1156.39(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_method       '\w 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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10566
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4453
_reflns_number_total             5447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102098f.txt
_cod_data_source_block           2TMA.1THB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051122