Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.
Surbella, Robert G.; Ducati, Lucas Colucci; Pellegrini, Kristi L.; McNamara, Bruce K.; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Christopher L.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b05689

data_4126314
_publ_section_title
;
 Transuranic Hybrid Materials: Crystallographic and Computational Metrics
 of Supramolecular Assembly.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b05689
_journal_year                    2017
_chemical_formula_moiety         '(C5 H6 N 1+)2, (Pu O2 Cl4 2-)'
_chemical_formula_sum            'C10 H12 Cl4 N2 O2 Pu'
_chemical_formula_weight         576.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.9360(10)
_cell_angle_beta                 71.7730(10)
_cell_angle_gamma                75.4320(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7417(4)
_cell_length_b                   10.3137(5)
_cell_length_c                   11.2637(6)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      59.232
_cell_measurement_theta_min      5.901
_cell_volume                     818.42(7)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.665
_diffrn_reflns_theta_min         2.950
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Krause et. al 2015'
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method 'Acidic (HCl) aqueous evaporation'
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.5398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3577
_reflns_number_total             4630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05689_si_002.cif
_cod_data_source_block           Compound_9
_cod_database_code               4126314
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55864
_shelx_hkl_checksum              69374