Pseudopolymorphism of Ethylpyrogall[6]arene: Investigating the Role of Solvent in Guiding Self-Assembly of 3D Networks
Brown, Philip O.; Enright, Gary D.; Ripmeester, John A.; Crystal Growth & Design 6 (2006) 719–; doi:10.1021/cg050489d

data_4504708
_publ_section_title
;
 Pseudopolymorphism of Ethylpyrogall[6]arene:&#x2009; Investigating the
 Role of Solvent in Guiding Self-Assembly of 3D Networks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              719
_journal_paper_doi               10.1021/cg050489d
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety
'C54 H60 O18, 4.26(C2 H6 O1 S1), 1.74 (C3 H6 O1)'
_chemical_formula_sum            'C11.04 H15.67 O3.94 S0.79'
_chemical_formula_weight         236.91
_chemical_name_common
'Ethylpyrgall[6]arene*4.26 DMSO*1.74 Acetone Clathrate'
_chemical_name_systematic
'Ethylpyrgall[6]arene*4.26 DMSO*1.74 Acetone Clathrate'
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   24.691(2)
_cell_length_b                   24.691(2)
_cell_length_c                   10.2849(13)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    125(1)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.20
_cell_volume                     5430.1(9)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       SMART-CCD
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15387
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2271
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+9.4406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1719
_reflns_number_total             2479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050489dsi20050922_095716.cif
_cod_data_source_block           Compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4504708