Rugby-Ball-Shaped Sulfate-Water-Sulfate Adduct Encapsulated in a Neutral Molecular Receptor Capsule
D. Amilan Jose; D. Krishna Kumar; Bishwajit Ganguly; Amitava Das; Inorganic Chemistry 46 (2007) 5817–5819; doi:10.1021/ic062466+

data_4327247
_publ_section_title
;
 Rugby-Ball-Shaped Sulfate-Water-Sulfate Adduct Encapsulated in a Neutral
 Molecular Receptor Capsule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5817
_journal_page_last               5819
_journal_paper_doi               10.1021/ic062466+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25.5 H40.53 N5.75 O7.25 S0.5'
_chemical_formula_weight         559.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
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_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            12
_cell_length_a                   17.230(10)
_cell_length_b                   17.230(10)
_cell_length_c                   39.99(5)
_cell_measurement_temperature    100(2)
_cell_volume                     10281(15)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            29554
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3597
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.189
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                3885
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624662Bsi20061223_050708_3.cif
_cod_data_source_block           adduct
_cod_original_cell_volume        10282(15)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'C25.50 H40.53 N5.75 O7.25 S0.50'
_cod_database_code               4327247
_cod_duplicate_entry 4327246