A Complex Between Uranyl Trifluoromethanesulfonate Hydrate and Benzo-15-crown-5
Thuéry, P.; Nierlich, M.; Keller, N.; Lance, M.; Vigner, J.-D.; Acta Crystallographica Section C 51 (1995) 1300–1302; doi:10.1107/S0108270195000138

data_2003721
_publ_section_title
;
 A Complex Between Uranyl Trifluoromethanesulfonate Hydrate and
 Benzo-15-crown-5
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1300
_journal_page_last               1302
_journal_paper_doi               10.1107/S0108270195000138
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[UO2][CF3 SO3]2 [H2 O]3 ,2C14 H20 O5'
_chemical_formula_sum            'C30 H46 F6 O21 S2 U'
_chemical_formula_weight         1158.84
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.749(4)
_cell_length_b                   14.283(6)
_cell_length_c                   19.010(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     4276(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4535
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.79
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.02
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2521
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2521
_reflns_number_total             3978
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pa1160.cif
_cod_data_source_block           pa1160a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4276(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H46 F6 O21 S2 U1'
_cod_database_code               2003721