Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters
Daniel J. Grant; Zhehui Weng; Laurent J. Jouffret; Peter C. Burns; Laura Gagliardi; Inorganic Chemistry 51 (2012) 7801–7809; doi:10.1021/ic3008574

data_4329727
_publ_section_title
;
 Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of
 Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7801
_journal_page_last               7809
_journal_paper_doi               10.1021/ic3008574
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C8 Na4 O10 S6 U'
_chemical_formula_weight         778.43
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                83.681(2)
_cell_angle_beta                 67.2920(10)
_cell_angle_gamma                67.300(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8617(15)
_cell_length_b                   11.0392(16)
_cell_length_c                   13.6334(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.62
_cell_volume                     1389.7(3)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0270
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            10158
_diffrn_reflns_theta_full        28.52
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_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.385
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'black green'
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.083
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_refine_diff_density_max         0.788
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_refine_ls_extinction_coef       none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4235
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_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                6693
_reflns_number_total             7835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008574_si_002.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C8 Na4 O10 S6 U1'
_cod_database_code               4329727