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_4327244
_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            'C27 H30 N10 O9'
_chemical_formula_weight         638.61
_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           SHELXL-97
_cell_angle_alpha                90.878(4)
_cell_angle_beta                 108.591(3)
_cell_angle_gamma                102.259(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9805(14)
_cell_length_b                   13.021(2)
_cell_length_c                   13.710(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1478.9(4)
_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      298(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8992
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       ROD
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.0861
_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^)+(0.0580P)^2^+0.0847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                3093
_reflns_number_total             6524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624662B2B-file004_1.cif
_cod_data_source_block           kkam103m
_cod_database_code               4327244