Octaaquabromouranium(IV) Tribromide Monohydrate, [UBr(H~2~O)~8~]Br~3~.H~2~O
Rabinovich, Daniel; Schimek, George L.; Pennington, William T.; Nielsen, Jon B.; Abney, Kent D.; Acta Crystallographica Section C 54 (1998) 1740–1742; doi:10.1107/S0108270198008233

data_2007897
_publ_section_title
;
 Octaaquabromouranium(IV) Tribromide Monohydrate,
 [UBr(H~2~O)~8~]Br~3~.H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1740
_journal_page_last               1742
_journal_paper_doi               10.1107/S0108270198008233
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[U Br(H2 O)8] Br3, H2 O'
_chemical_formula_sum            'Br4 H18 O9 U'
_chemical_formula_weight         719.82
_chemical_name_systematic
'Octaaquabromouranium(IV) Tribromide Monohydrate'
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                97.76(3)
_cell_angle_beta                 98.36(2)
_cell_angle_gamma                85.38(4)
_cell_formula_units_Z            2
_cell_length_a                   8.234(4)
_cell_length_b                   12.781(7)
_cell_length_c                   7.168(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      23.6
_cell_volume                     738.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2463
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.877
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.70
_refine_diff_density_min         -3.60
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.079
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2087
_reflns_number_total             2244
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            br1209.cif
_cod_data_source_block           br1209
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.005F^2^]' 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^(F)+0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        738.1(5)
_cod_original_formula_sum        'H18 Br4 O9 U1'
_cod_database_code               2007897