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_4319913
_publ_section_title
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 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
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_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            'C20 H40 Br4 Na2 O12 U'
_chemical_formula_weight         1076.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   15.4560(7)
_cell_length_b                   16.0178(7)
_cell_length_c                   13.6571(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3381.1(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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    0.0233
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3441
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.401
_exptl_crystal_density_diffrn    0.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_refine_diff_density_max         2.742
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                2828
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011056_3.cif
_cod_data_source_block           '[Na(15-crown-5)]2[UO2Br4]'
_cod_depositor_comments
;

2021-04-13
Formula fixed to be consistent with given Z value
                 miguel
;
_cod_original_formula_weight         269.04
_cod_original_formula_sum        'C5 H10 Br Na0.50 O3 U0.25'
_cod_database_code               4319913