Two new uranyl fluoride complexes with UVIO‒alkali (Na, Cs) interactions: Experimental and theoretical studies
Chen, Fei; Wang, Congzhi; Shi, Weiqun; Zhang, Miao; Liu, Caiming; Zhao, Yuliang; Chai, Zhifang; CrystEngComm 15 (2013) 8041–; doi:10.1039/c3ce41261j

data_7211120
_publ_section_title
;
 Two new uranyl fluoride complexes with UVI&#xE001;O--alkali (Na, Cs)
 interactions: Experimental and theoretical studies
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              8041
_journal_paper_doi               10.1039/c3ce41261j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         H4F1.5Na1.5O5U
_chemical_formula_sum            'C0 H0 F1.5 N0 Na1.5 O5 U'
_chemical_formula_weight         381.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.125(3)
_cell_length_b                   6.9410(10)
_cell_length_c                   11.257(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1177.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6477
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    27.656
_exptl_crystal_density_diffrn    4.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.00117(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0182P)^2^+9.1641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1308
_reflns_number_total             1401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41261j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C0 H0 F1.50 N0 Na1.50 O5 U'
_cod_database_code               7211120