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_7026750
_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
;
3(C6 H17 N2), C88 H105 O13 U2, 0.5(C2 H6 S O), 5(C2 H3 N), 5/2( H2 O)
;
_chemical_formula_sum            'C117 H179 N11 O16 S0.5 U2'
_chemical_formula_weight         2493.87
_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             2010-04-14T13:00:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.153(2)
_cell_angle_beta                 76.002(2)
_cell_angle_gamma                66.2570(10)
_cell_formula_units_Z            4
_cell_length_a                   21.4450(10)
_cell_length_b                   23.3490(10)
_cell_length_c                   28.256(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      1.4
_cell_volume                     12511.8(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    ORTEP2
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.926
_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  0.056
_diffrn_reflns_av_unetI/netI     0.1914
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            217684
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         35.1
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.656
_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            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             5139
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.536
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2746
_refine_ls_number_reflns         102812
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                40756
_reflns_number_total             102812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt00667j.txt
_cod_data_source_block           mo7c
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C117 H179 N11 O16 S0.50 U2'
_cod_database_code               7026750