Pentaaquadioxouranium(VI) triflate–18-crown-6
Deshayes, L.; Keller, N.; Lance, M.; Nierlich, M.; Vigner, J.-D.; Acta Crystallographica Section C 50 (1994) 1541–1544; doi:10.1107/S0108270193013745

data_2010094
_publ_section_title
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 Pentaaquadioxouranium(VI) triflate--18-crown-6
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1541
_journal_page_last               1544
_journal_paper_doi               10.1107/S0108270193013745
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H34 F6 O19 S2 U'
_chemical_formula_weight         922.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.52(4)
_cell_angle_beta                 89.78(5)
_cell_angle_gamma                61.41(5)
_cell_formula_units_Z            2
_cell_length_a                   10.411(7)
_cell_length_b                   10.760(5)
_cell_length_c                   15.801(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1541.8(17)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4752
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        '-3.8% in 65h'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.23
_exptl_absorpt_correction_T_max  1.066
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   2.5
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3459
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(\sF)^2^ = 4F^2^/[\sI^2^+(0.4F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          3459
_reflns_number_total             4272
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1069.cif
_cod_data_source_block           du1069_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\sF)^2^ =
4F^2^/[\sI^2^+(0.4F^2^)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(\sF)^2^ = 4F^2^/[\sI^2^+(0.4F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1542(3)
_cod_original_formula_sum        'C14 H34 F6 O19 S2 U1'
_cod_database_code               2010094