#------------------------------------------------------------------------------
#$Date: 2016-12-19 05:13:03 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/78/2007897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007897
loop_
_publ_author_name
'Rabinovich, Daniel'
'Schimek, George L.'
'Pennington, William T.'
'Nielsen, Jon B.'
'Abney, Kent D.'
_publ_section_title
;
 Octaaquabromouranium(IV) Tribromide Monohydrate,
 [UBr(H₂O)₈]Br₃.H₂O
;
_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       ω-2θ
_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/[σ²(F)+0.005F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
U1 0.0170(10) 0.0070(10) 0.0110(10) 0.0000(10) 0.0000(10) 0.0000(10) U
Br1 0.0250(10) 0.0170(10) 0.0190(10) 0.0030(10) 0.0060(10) 0.0010(10) Br
Br2 0.0230(10) 0.0100(10) 0.0190(10) 0.0020(10) 0.0010(10) 0.0000(10) Br
Br3 0.0220(10) 0.0110(10) 0.0160(10) -0.0010(10) -0.0020(10) 0.0010(10) Br
Br4 0.0230(10) 0.0150(10) 0.0160(10) -0.0010(10) 0.0020(10) -0.0010(10) Br
O1 0.018(5) 0.028(5) 0.019(4) -0.003(4) -0.003(3) 0.003(3) O
O2 0.014(4) 0.018(4) 0.015(4) 0.001(3) -0.005(3) 0.001(3) O
O3 0.020(2) 0.018(2) 0.015(2) 0.006(2) 0.010(2) -0.006(2) O
O4 0.018(5) 0.021(5) 0.014(4) -0.004(4) -0.011(3) 0.006(3) O
O5 0.025(5) 0.019(4) 0.017(4) -0.001(4) 0.000(3) 0.003(3) O
O6 0.015(4) 0.017(4) 0.027(4) 0.002(3) -0.005(3) 0.016(3) O
O7 0.016(4) 0.020(4) 0.027(4) -0.001(3) 0.003(4) 0.003(3) O
O8 0.020(5) 0.020(5) 0.022(4) 0.001(4) 0.008(4) -0.012(3) O
O9 0.029(5) 0.007(4) 0.024(4) 0.000(4) -0.010(3) -0.004(3) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_attached_hydrogens
U1 0.21650(10) 0.75550(10) 0.23610(10) 0.0120(10) Uani d . 0
Br1 0.4567(2) 0.72660(10) -0.0250(2) 0.0210(10) Uani d . 0
Br2 0.7597(2) 0.55010(10) 0.3314(2) 0.0180(10) Uani d . 0
Br3 0.7104(2) 0.98020(10) 0.1815(2) 0.0170(10) Uani d . 0
Br4 -0.19680(10) 0.83450(10) 0.65280(10) 0.0180(10) Uani d . 0
O1 0.0918(10) 0.8651(6) 0.0050(10) 0.022(3) Uani d . 2
O2 0.3552(9) 0.9192(6) 0.2690(10) 0.017(2) Uani d . 2
O3 0.1055(8) 0.8930(6) 0.4523(9) 0.0180(10) Uani d . 2
O4 -0.0848(10) 0.7563(6) 0.1948(10) 0.019(3) Uani d . 2
O5 0.4244(10) 0.7689(6) 0.5178(10) 0.020(3) Uani d . 2
O6 0.1236(9) 0.6707(6) 0.4847(10) 0.019(3) Uani d . 2
O7 0.3551(10) 0.5855(7) 0.2740(11) 0.021(3) Uani d . 2
O8 0.1018(10) 0.6213(6) -0.0093(10) 0.022(3) Uani d . 2
O9 -0.2130(10) 0.5989(6) -0.1818(11) 0.022(3) Uani d . 2
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 0
2 -1 -1
2 0 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br1 U1 O1 79.3(2) no
Br1 U1 O2 72.3(2) no
O1 U1 O2 69.2(3) no
Br1 U1 O3 139.1(2) no
O1 U1 O3 83.0(2) no
O2 U1 O3 66.9(3) no
Br1 U1 O4 133.6(2) no
O1 U1 O4 68.0(3) no
O2 U1 O4 121.1(3) no
O3 U1 O4 69.5(2) no
Br1 U1 O5 93.7(2) no
O1 U1 O5 137.8(3) no
O2 U1 O5 69.1(3) no
O3 U1 O5 75.6(2) no
O4 U1 O5 132.7(3) no
Br1 U1 O6 141.2(2) no
O1 U1 O6 135.9(3) no
O2 U1 O6 128.3(2) no
O3 U1 O6 72.7(3) no
O4 U1 O6 69.1(2) no
O5 U1 O6 70.7(3) no
Br1 U1 O7 74.3(2) no
O1 U1 O7 143.2(3) no
O2 U1 O7 124.2(3) no
O3 U1 O7 133.4(3) no
O4 U1 O7 114.4(3) no
O5 U1 O7 69.8(3) no
O6 U1 O7 67.0(3) no
Br1 U1 O8 77.3(2) no
O1 U1 O8 80.3(3) no
O2 U1 O8 140.0(3) no
O3 U1 O8 135.2(3) no
O4 U1 O8 65.7(3) no
O5 U1 O8 139.1(3) no
O6 U1 O8 91.5(3) no
O7 U1 O8 69.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
U1 Br1 2.885(2) yes
U1 O1 2.379(8) yes
U1 O2 2.431(8) yes
U1 O3 2.394(7) yes
U1 O4 2.455(8) yes
U1 O5 2.447(7) yes
U1 O6 2.447(8) yes
U1 O7 2.402(8) yes
U1 O8 2.428(7) yes
