Tetrapotassium dicarbonatodioxoperoxouranium(VI) 2.5-hydrate, K~4~[U(CO~3~)~2~O~2~(O~2~)]·2.5H~2~O
Zehnder, Ralph A.; Peper, Shane M.; Scott, Brian L.; Runde, Wolfgang H.; Acta Crystallographica Section C 61 (2005) i3–i5; doi:10.1107/S0108270104027994

data_2014764
_publ_section_title
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 Tetrapotassium dicarbonatodioxoperoxouranium(VI) 2.5-hydrate,
 K~4~[U(CO~3~)~2~O~2~(O~2~)]&#x00B7;2.5H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S0108270104027994
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'K4 [U (O2) O2 (C O3)2] , 2.5H2 O'
_chemical_formula_moiety         '4K + , C2 O10 U1 4- , 2.5H2 O'
_chemical_formula_sum            'C2 H5 K4 O12.5 U'
_chemical_formula_weight         623.49
_chemical_name_systematic
;
Tetrapotassium dicarbonatodioxoperoxouranium(VI) 2.5-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.310(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9077(14)
_cell_length_b                   9.2332(18)
_cell_length_c                   21.809(4)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.87
_cell_volume                     1390.6(5)
_computing_cell_refinement       'Please provide missing information'
_computing_data_collection       'Please provide missing information'
_computing_data_reduction        'Please provide missing information'
_computing_molecular_graphics    'Please provide missing information'
_computing_publication_material  'Please provide missing information'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker P4 with SMART 1K CCD area-detector'
_diffrn_measurement_method       \f
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.924
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.376
_refine_diff_density_min         -1.927
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.561
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2616
_reflns_number_total             3046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1480.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H5 K4 O12.50 U'
_cod_database_code               2014764
_cod_database_fobs_code          2014764