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_7211121
_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         'F5 O4 U2, Cs'
_chemical_formula_sum            'Cs F5 O4 U2'
_chemical_formula_weight         767.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1485(12)
_cell_length_b                   11.8621(13)
_cell_length_c                   12.3655(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1782.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5789
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    40.391
_exptl_crystal_density_diffrn    5.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_refine_diff_density_max         3.164
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.00062(4)
_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   1.006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         976
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0400P)^2^+38.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                887
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41261j.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211121