Synthesis and Structure of Nitride-Bridged Uranium(III) Complexes.
Chatelain, Lucile; Scopelliti, Rosario; Mazzanti, Marinella; Journal of the American Chemical Society 138 (2016) 1784–1787; doi:10.1021/jacs.5b12620

data_4130007
_publ_section_title
;
 Synthesis and Structure of Nitride-Bridged Uranium(III) Complexes.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1784
_journal_page_last               1787
_journal_paper_doi               10.1021/jacs.5b12620
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C72 H162 Cs2 N O24 Si6 U2, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H178 Cs2 N O26 Si6 U2'
_chemical_formula_weight         2480.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-16 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.061(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.155(3)
_cell_length_b                   29.331(7)
_cell_length_c                   27.558(5)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     11440(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            140023
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.333
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         26201
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0788
_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^)+(0.0000P)^2^+424.5709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                19994
_reflns_number_total             26201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12620_si_004.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130007
_publcif_datablock.id            {c2ae1e95-1915-4898-8f18-e5c3a18b6248}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n