2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate: a new form of an important starting material for supramolecular chemistry and covalent organic frameworks
Thébault, Frédéric; Öhrström, Lars; Haukka, Matti; Acta Crystallographica Section C 67 (2011) o143–o145; doi:10.1107/S0108270111002988

data_2018027
_publ_section_title
;
 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate: a new form of an
 important starting material for supramolecular chemistry and covalent
 organic frameworks
;
_journal_coeditor_code           EG3069
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o143
_journal_page_last               o145
_journal_paper_doi               10.1107/S0108270111002988
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H12 O6 , 4H2 O'
_chemical_formula_moiety         'C18 H12 O6, 4(H2 O)'
_chemical_formula_sum            'C18 H20 O10'
_chemical_formula_weight         396.34
_chemical_name_common
'2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate'
_chemical_name_systematic
;
2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2694(8)
_cell_length_b                   16.5639(8)
_cell_length_c                   7.2237(4)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.46
_cell_volume                     1707.37(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19113
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                928
_reflns_number_total             1567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3069.cif
_cod_data_source_block           I
_cod_database_code               2018027
_cod_database_fobs_code          2018027