Spectroscopic investigations of pyrene butanol encapsulated in C-hexylpyrogallol[4]arene nanocapsules
Whetstine, Jena L.; Kline, Katrina K.; Fowler, Drew A.; Ragan, Cheryl M.; Barnes, Charles L.; Atwood, Jerry L.; Tucker, Sheryl A.; New Journal of Chemistry 34 (2010) 2587–; doi:10.1039/c0nj00398k

data_7053660
_publ_section_title
;
 Spectroscopic investigations of pyrene butanol encapsulated in
 C-hexylpyrogallol[4]arene nanocapsules
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2587
_journal_paper_doi               10.1039/c0nj00398k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C345.28 H450.21 N4 O74.72'
_chemical_formula_weight         5852.18
_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                69.145(2)
_cell_angle_beta                 69.485(2)
_cell_angle_gamma                71.748(2)
_cell_formula_units_Z            1
_cell_length_a                   19.5278(6)
_cell_length_b                   22.6384(7)
_cell_length_c                   23.5862(7)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     8911.8(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43305
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.26
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
G\"ottingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1808
_refine_ls_number_reflns         25173
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.823
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.1810
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.005
_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          0.4634
_refine_ls_wR_factor_ref         0.5175
_reflns_number_gt                12899
_reflns_number_total             25173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00398k.txt
_cod_data_source_block           PgC6PyrBtOH
_cod_original_cell_volume        8911.9(5)
_cod_database_code               7053660