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_4327929
_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            'C128 H92 F36 K2 N18 U'
_chemical_formula_weight         2882.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8967(6)
_cell_length_b                   29.6220(13)
_cell_length_c                   15.2447(6)
_cell_measurement_temperature    143(1)
_cell_volume                     6157.8(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84402
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14113
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.471
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+17.9172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                10796
_reflns_number_total             14113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202411f_si_002_2.cif
_cod_data_source_block           UP4048(CMPD2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4327929