Encapsulation of divalent tetrahedral oxyanions of sulfur within the rigidified dimeric capsular assembly of a tripodal receptor: first crystallographic evidence of thiosulfate encapsulation within neutral receptor capsule.
Basu, Arghya; Das, Gopal; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10792–10802; doi:10.1039/c2dt30999h

data_7020008
_publ_section_title
;
 Encapsulation of divalent tetrahedral oxyanions of sulfur within the
 rigidified dimeric capsular assembly of a tripodal receptor: first
 crystallographic evidence of thiosulfate encapsulation within neutral
 receptor capsule.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10792
_journal_page_last               10802
_journal_paper_doi               10.1039/c2dt30999h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C86 H132 Cl6 N16 O4 S7'
_chemical_formula_weight         1891.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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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                93.887(3)
_cell_angle_beta                 98.290(3)
_cell_angle_gamma                97.087(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8087(7)
_cell_length_b                   14.3169(7)
_cell_length_c                   26.6346(14)
_cell_measurement_reflns_used    4911
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.18
_cell_volume                     5151.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50188
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         22115
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2990
_reflns_number_gt                25645
_reflns_number_total             25686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30999h.txt
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020008