Complexation of a hexameric uranium(VI) cluster by p-benzylcalix[7]arene
Thuéry, Pierre; Nierlich, Martine; Souley, Bahari; Asfari, Zouhair; Vicens, Jacques; Journal of the Chemical Society, Dalton Transactions  (1999) 2589–2594; doi:10.1039/a903289d

data_7027498
_publ_section_title
;
 Complexation of a hexameric uranium(VI) cluster by p-benzylcalix[7]arene
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2589
_journal_page_last               2594
_journal_paper_doi               10.1039/a903289d
_journal_year                    1999
_chemical_formula_sum            'C244 H268 Cl3 N15 O36 U6'
_chemical_formula_weight         5521.26
_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
_cell_angle_alpha                82.306(5)
_cell_angle_beta                 79.979(4)
_cell_angle_gamma                87.709(5)
_cell_formula_units_Z            2
_cell_length_a                   19.969(2)
_cell_length_b                   20.071(2)
_cell_length_c                   30.876(3)
_cell_measurement_reflns_used    49631
_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.25
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_computing_cell_refinement       'HKL package (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius, 1997)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector, \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        none
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_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'translucent dark red'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Parallelepipedic
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -1.486
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2949
_refine_ls_wR_factor_obs         0.2058
_reflns_number_observed          12634
_reflns_number_total             26917
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903289dsup1.cif
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+266P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+266P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12074(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027498