Diversity of binding of sulfate and nitrate anions with laterally asymmetric aza cryptands
Das, Madhab C.; Ghosh, Sujit K.; Bharadwaj, Parimal K.; CrystEngComm 12 (2010) 413–; doi:10.1039/b912264h

data_7211666
_publ_section_title
;
 Diversity of binding of sulfate and nitrate anions with laterally
 asymmetric aza cryptands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              413
_journal_paper_doi               10.1039/b912264h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C11 H26 N1.67 O8 S0.50'
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_chemical_name_systematic
;
?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   21.972(5)
_cell_length_b                   21.972(5)
_cell_length_c                   21.972(5)
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_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            71603
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_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4036
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_refine_diff_density_max         0.764
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
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_reflns_number_gt                3451
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912264h.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C11 H26 N1.67 O8 S0.50'
_cod_database_code               7211666