per-Hydroxylated Pillar[6]arene: Synthesis, X-ray Crystal Structure, and Host-Guest Complexation.
Ma, Yingjie; Chi, Xiaodong; Yan, Xuzhou; Liu, Jiyong; Yao, Yong; Chen, Weixiang; Huang, Feihe; Hou, Jun-Li; Organic letters 14 (2012) 1532–1535; doi:10.1021/ol300263z

data_1507174
_publ_section_title
;
 per-Hydroxylated Pillar[6]arene: Synthesis, X-ray Crystal Structure, and
 Host-Guest Complexation.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1532
_journal_page_last               1535
_journal_paper_doi               10.1021/ol300263z
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C42 H24 O12'
_chemical_formula_sum            'C42 H24 O12'
_chemical_formula_weight         720.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.5604(5)
_cell_length_b                   13.5604(5)
_cell_length_c                   9.2104(5)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5690
_cell_measurement_theta_min      2.8049
_cell_volume                     1466.74(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14580
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.806
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3783
_refine_ls_wR_factor_ref         0.3902
_reflns_number_gt                826
_reflns_number_total             965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300263z_si_002.cif
_cod_data_source_block           111116_myj
_cod_original_cell_volume        1466.75(10)
_cod_database_code               1507174