Cluster control in oligouranyl complexes of p-t-butylcalix[8]arene.
Harrowfield, Jack M.; Ogden, Mark I.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8313–8318; doi:10.1039/c0dt00667j

data_7026748
_publ_section_title
;
 Cluster control in oligouranyl complexes of p-t-butylcalix[8]arene.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8313
_journal_page_last               8318
_journal_paper_doi               10.1039/c0dt00667j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
2(C7 H19 N2),0.5(C7 H20 N2), C88 H107 O13 U2,5(H2 O),5(C2 H3 N)
;
_chemical_formula_sum            'C115.5 H180 N10 O18 U2'
_chemical_formula_weight         2472.76
_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_date             2008-08-04T20:51:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.390(4)
_cell_angle_beta                 102.742(4)
_cell_angle_gamma                103.199(4)
_cell_formula_units_Z            2
_cell_length_a                   18.110(3)
_cell_length_b                   18.202(3)
_cell_length_c                   21.289(4)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.46
_cell_volume                     6604(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64740
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  .65
_exptl_absorpt_correction_T_min  .46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow_brown
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2542
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .17
_refine_diff_density_max         3.664
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         32531
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                18867
_reflns_number_total             32531
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0dt00667j.txt
_cod_data_source_block           mo10b
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C115.50 H180 N10 O18 U2'
_cod_database_code               7026748