Cation−Cation Interactions in Sr5(UO2)20(UO6)2O16(OH)6(H2O)6and Cs(UO2)9U3O16(OH)5
Kubatko, Karrie-Ann; Burns, Peter C.; Inorganic Chemistry 45 (2006) 10277–10281; doi:10.1021/ic0609453

data_4332853
_publ_section_title
;
 Cation&#x2212;Cation Interactions in Sr5(UO2)20(UO6)2O16(OH)6(H2O)6and
 Cs(UO2)9U3O16(OH)5
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10277
_journal_page_last               10281
_journal_paper_doi               10.1021/ic0609453
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'H18 O80 Sr5 U22'
_chemical_formula_weight         6958.79
_chemical_name_systematic
;
SrFm
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-04-15T15:03:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6677(14)
_cell_length_b                   21.065(3)
_cell_length_c                   14.3725(17)
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.53
_cell_measurement_theta_min      2.03
_cell_volume                     3532.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36417
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    54.081
_exptl_absorpt_correction_T_max  0.1782
_exptl_absorpt_correction_T_min  0.0909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y-scan (SHELXTL-NT; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6394
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609453sup2.cif
_cod_data_source_block           csfm
_cod_original_sg_symbol_Hall     C2221
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               4332853