Using a large calixarene as a polyalkoxide ligand: tert-butylcalix[12]arene and its complex with the uranyl cation
Leverd, Pascal C.; Nierlich, Martine; Dumazet-Bonnamour, Isabelle; Lamartine, Roger; Chemical Communications  (2000) 493–; doi:10.1039/b000909l

data_7110875
_publ_contact_author
;
Leverd, Pascal C.
CEA-Saclay
SCM, B\^at. 125
91191 Gif-sur-Yvette
France
;
_publ_section_title
;
 Using a large calixarene as a polyalkoxide ligand:
 tert-butylcalix[12]arene and its complex with the uranyl cation
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              493
_journal_paper_doi               10.1039/b000909l
_journal_year                    2000
_chemical_formula_sum            'C199 H247 N15 O26 U4'
_chemical_formula_weight         4215.22
_chemical_name_systematic
; 
? 
;
_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   'see text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                114.39(3)
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                97.50(3)
_cell_formula_units_Z            1
_cell_length_a                   10.099(2)
_cell_length_b                   22.133(4)
_cell_length_c                   25.109(5)
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_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.25
_cell_volume                     5019(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, V.5, Madison/WI, 1997'
_computing_publication_material  'Bruker SHELXTL, V.5, Madison/WI, 1997'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'nonius CCD'
_diffrn_measurement_method       'area detector'
_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  0.214
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         20.63
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        'not significant'
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.228
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.228
_refine_ls_R_factor_all          0.3007
_refine_ls_R_factor_obs          0.1397
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0905P)^2^+161.1434P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3604
_refine_ls_wR_factor_obs         0.2578
_reflns_number_observed          3687
_reflns_number_total             9436
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000909lsup1.cif
_cod_data_source_block           struc2
_cod_depositor_comments
;
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^)+(0.0905P)^2^+161.1434P] 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^)+(0.0905P)^2^+161.1434P] 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        5018.9(17)
_cod_database_code               7110875