Coordination Trends in Alkali Metal Crown Ether Uranyl Halide Complexes: The Series [A(Crown)]2[UO2X4] Where A = Li, Na, K and X = Cl, Br
Janet A. Danis; Mavis R. Lin; Brian L. Scott; Bryan W. Eichhorn; Wolfgang H. Runde; Inorganic Chemistry 40 (2001) 3389–3394; doi:10.1021/ic0011056

data_4319915
_publ_section_title
;
 Coordination Trends in Alkali Metal Crown Ether Uranyl Halide Complexes:
 The Series [A(Crown)]2[UO2X4] Where A = Li, Na, K and X = Cl, Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3389
_journal_page_last               3394
_journal_paper_doi               10.1021/ic0011056
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H32 Br4 Li2 O10 U'
_chemical_formula_weight         955.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   13.6561(12)
_cell_length_b                   15.0387(13)
_cell_length_c                   13.4092(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2753.8(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1044
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    11.741
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.725
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      2.634
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                890
_reflns_number_total             1044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011056_5.cif
_cod_data_source_block           '[Li(12-crown-4)]2[UO2Br4]'
_cod_database_code               4319915