Uranium Pyrrolylamine Complexes Featuring a Trigonal Binding Pocket and Interligand Noncovalent Interactions
Andrew J. Lewis; Ursula J. Williams; James M. Kikkawa; Patrick J. Carroll; Eric J. Schelter; Inorganic Chemistry 51 (2012) 37–39; doi:10.1021/ic202411f

data_4327930
_publ_section_title
;
 Uranium Pyrrolylamine Complexes Featuring a Trigonal Binding Pocket and
 Interligand Noncovalent Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              37
_journal_page_last               39
_journal_paper_doi               10.1021/ic202411f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C123 H87 Cl2 F36 N17 U2'
_chemical_formula_weight         3034.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.021(3)
_cell_angle_beta                 75.321(3)
_cell_angle_gamma                63.759(3)
_cell_formula_units_Z            1
_cell_length_a                   12.5198(8)
_cell_length_b                   13.4380(10)
_cell_length_c                   20.5761(14)
_cell_measurement_temperature    143(1)
_cell_volume                     2925.5(4)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61667
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.5088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                12256
_reflns_number_total             13362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202411f_si_002_3.cif
_cod_data_source_block           UP4038(CMPD3)
_cod_original_cell_volume        2925.5(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4327930