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_4319911
_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            'C24 H48 Br4 K2 O14 U'
_chemical_formula_weight         1196.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.6590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2472(5)
_cell_length_b                   10.0343(5)
_cell_length_c                   19.7082(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2024.28(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.945
_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    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    8.216
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3564
_reflns_number_total             3928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011056_1.cif
_cod_data_source_block           '[K(18-crown-6)]2[UO2Br4]'
_cod_database_code               4319911