Uranium(VI) Tetraoxido Core Coordinated by Bidentate Nitrate
Daniel K. Unruh; Michelle Baranay; Melissa Baranay; Peter C. Burns; Inorganic Chemistry 49 (2010) 6793–6795; doi:10.1021/ic100871z

data_4316208
_publ_section_title
;
 Uranium(VI) Tetraoxido Core Coordinated by Bidentate Nitrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6793
_journal_page_last               6795
_journal_paper_doi               10.1021/ic100871z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'H3 K N2 O16 U3'
_chemical_formula_weight         1040.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2675(8)
_cell_length_b                   17.120(2)
_cell_length_c                   21.551(2)
_cell_measurement_reflns_used    1468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.38
_cell_volume                     2681.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker v8.2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8714
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    36.552
_exptl_absorpt_correction_T_max  0.745263
_exptl_absorpt_correction_T_min  0.425832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS 2008/2'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    5.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.298
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                3746
_reflns_number_total             2536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100871z_si_003_1.cif
_cod_data_source_block           8uchkph4220_0t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2681.3(5)
_cod_database_code               4316208