Uranyl ion complexation by medium and large homooxacalixarenes: from mono- to poly-uranate complexes
Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo; Journal of the Chemical Society, Dalton Transactions  (2001) 867–; doi:10.1039/b009364p

data_7010462
_publ_section_title
;
 Uranyl ion complexation by medium and large homooxacalixarenes: from
 mono- to poly-uranate complexes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              867
_journal_paper_doi               10.1039/b009364p
_journal_year                    2001
_chemical_formula_sum            'C76 H106 N2 O8'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_a                   20.8354(19)
_cell_length_b                   10.1184(6)
_cell_length_c                   32.3655(27)
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_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      5.11
_cell_volume                     6819.9(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
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_reflns_number_gt                4359
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_reflns_threshold_expression     >2sigma(I)
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