Three-Dimensional Hybrid Framework Containing U2O13 Dimers Connected via Cation-Cation Interactions
Rachel C. Severance; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 50 (2011) 7931–7933; doi:10.1021/ic200985m

data_4326082
_publ_contact_author_address
;University of South Carolina
Department of Chemistry and Biochemistry
631 Sumter Street
Columbia, SC 29208
;
_publ_contact_author_email       zurloye@mail.chem.sc.edu
_publ_contact_author_fax         +1-803-777-8508
_publ_contact_author_name        'Hans-Conrad zur Loye'
_publ_contact_author_phone       +1-803-777-6916
_publ_section_title
;
 Three-Dimensional Hybrid Framework Containing U2O13 Dimers Connected via
 Cation-Cation Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7931
_journal_page_last               7933
_journal_paper_doi               10.1021/ic200985m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C16 H8 N2 O17 U2'
_chemical_formula_sum            'C16 H8 N2 O17 U2'
_chemical_formula_weight         976.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6970(7)
_cell_length_b                   15.1449(9)
_cell_length_c                   12.2564(8)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.268
_cell_measurement_theta_min      2.214
_cell_volume                     2050.5(2)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26060
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    15.875
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3555
_reflns_number_total             4210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200985m_si_002.cif
_cod_data_source_block           UO2(NO2TA)2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326082