A neutral uranyl dimeric complex and remarkable extraction properties of a 1-acid 3-diethyl amide substituted calix[4]arene ligand
Beer, Paul D.; Drew, Michael G. B.; Hesek, Dusan; Kan, Mark; Nicholson, Graeme; Schmitt, Philippe; Sheen, Paul D.; Williams, Gareth; Journal of the Chemical Society, Dalton Transactions  (1998) 2783–; doi:10.1039/a804816i

data_7028172
_publ_contact_author             m.g.b.drew
_publ_section_title
;
 A neutral uranyl dimeric complex and remarkable extraction properties of
 a 1-acid 3-diethyl amide substituted calix[4]arene ligand
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2783
_journal_paper_doi               10.1039/a804816i
_journal_year                    1998
_chemical_formula_sum            'C63 H86 N6 O10 U'
_chemical_formula_weight         1325.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.643(10)
_cell_angle_beta                 97.523(10)
_cell_angle_gamma                110.143(10)
_cell_formula_units_Z            2
_cell_length_a                   12.350(9)
_cell_length_b                   12.765(12)
_cell_length_c                   23.67(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.69
_cell_volume                     3441(6)
_computing_cell_refinement       'XDS (Kabsch, 1988)'
_computing_data_collection       'Marresearch inhouse software'
_computing_data_reduction        'XDS (Kabsch, 1988)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Marresearch Image Plate'
_diffrn_measurement_method       '75 mm 95 frames 2 m 2 deg'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7941
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment
;
fixed positions, thermal parameters *1.2 of those of the atom to which they 
were bonded
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.5566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                5998
_reflns_number_total             7941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            I804816sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.5566P] 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^)+(0.0872P)^2^+25.5566P] 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        3441(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028172