A new methanol solvate and Hirshfeld analysis of π-stacking in 2,3,6,7,10,11-hexahydroxytriphenylene solvates
Karmakar, Anirban; Platero-Prats, Ana E.; Öhrström, Lars; Acta Crystallographica Section C 69 (2013) 251–254; doi:10.1107/S0108270113001893

data_2018812
_publ_section_title
;
 A new methanol solvate and Hirshfeld analysis of \p-stacking in
 2,3,6,7,10,11-hexahydroxytriphenylene solvates
;
_journal_coeditor_code           CU3018
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              251
_journal_page_last               254
_journal_paper_doi               10.1107/S0108270113001893
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H12 O6 , C H4 O'
_chemical_formula_moiety         'C18 H12 O6, C H4 O'
_chemical_formula_sum            'C19 H16 O7'
_chemical_formula_weight         356.32
_chemical_name_systematic
;
2,3,6,7,10,11-Hexahydroxytriphenylene methanol monosolvate
;
_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           SHELXL97
_cell_angle_alpha                62.880(10)
_cell_angle_beta                 71.890(10)
_cell_angle_gamma                77.782(9)
_cell_formula_units_Z            2
_cell_length_a                   7.5894(7)
_cell_length_b                   10.5500(10)
_cell_length_c                   11.238(2)
_cell_measurement_reflns_used    1226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8117
_cell_measurement_theta_min      3.4213
_cell_volume                     758.60(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
TOPOS (Blatov <i>et al.</i>, 2000) and CrystalExplorer (McKinnon <i>et
al.</i>, 2004)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4609
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1613
_reflns_number_total             2683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3018.cif
_cod_data_source_block           I
_cod_original_cell_volume        758.6(2)
_cod_database_code               2018812
_cod_database_fobs_code          2018812