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_4319912
_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            'C20 H40 Cl4 Na2 O12 U'
_chemical_formula_weight         898.33
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5026(7)
_cell_length_b                   14.5308(7)
_cell_length_c                   15.4121(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3244.7(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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    0.0237
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5982
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.411
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             1752
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.306
_refine_ls_goodness_of_fit_obs   1.418
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_restrained_S_obs      1.418
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_obs          0.0287
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0745
_refine_ls_wR_factor_obs         0.0700
_reflns_number_observed          4560
_reflns_number_total             5982
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0011056_2.cif
_cod_data_source_block           '[Na(15-crown-5)]2[UO2Cl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-04-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H80 Cl8 Na4 O24 U2'
_cod_original_formula_weight         1796.66
_cod_original_formula_units_Z            2
_cod_database_code               4319912