Uranyl-Peroxide Clusters Incorporating Iron Trimers and Bridging by Bisphosphonate- and Carboxylate-Containing Ligands.
Qiu, Jie; Dong, Sining; Szymanowski, Jennifer E. S.; Dobrowolska, Malgorzata; Burns, Peter C.; Inorganic chemistry 56 (2017) 3738–3741; doi:10.1021/acs.inorgchem.7b00389

data_4345614
_publ_section_title
;
 Uranyl-Peroxide Clusters Incorporating Iron Trimers and Bridging by
 Bisphosphonate- and Carboxylate-Containing Ligands.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3738
_journal_page_last               3741
_journal_paper_doi               10.1021/acs.inorgchem.7b00389
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
Li12(FeO)48(UO2)48(O2)48(PO4)16(C2P2O8)48(H2O)268
_chemical_formula_sum            'C96 Fe48 Li12 O956 P112 U48'
_chemical_formula_weight         34107.12
_chemical_name_common            LiU24Fe24
_chemical_name_systematic        'U-Fe cluster'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   41.196(5)
_cell_length_b                   41.196(5)
_cell_length_c                   41.196(5)
_cell_measurement_reflns_used    179379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.265
_cell_measurement_theta_min      0.856
_cell_volume                     69914(15)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       Sphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            179379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         0.856
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.236
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             31208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.392
_exptl_transmission_factor_min   0.408
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0865
_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^)+(0.1462P)^2^+8839.6152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.3012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2314
_reflns_number_total             3125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00389_si_002.cif
_cod_data_source_block           fm-3m
_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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        69914(26)
_cod_database_code               4345614
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.392
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              16187
_shelx_hkl_checksum              13323