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#$Date: 2018-06-09 15:13:19 +0100 (Sat, 09 Jun 2018) $
#$Revision: 208231 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101621.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_2101621
loop_
_publ_author_name
'D'yachenko, O. G.'
'Tabachenko, V. V.'
'Tali, R.'
'Kovba, L. M.'
'Marinder, B.-O.'
'Sundberg, M.'
_publ_section_title
;
 Structure of UMoO~5~ studied by single-crystal X-ray diffraction and
 high-resolution transmission electron microscopy
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              961
_journal_page_last               965
_journal_paper_doi               10.1107/S0108768196009597
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Mo O5 U'
_chemical_formula_weight         414.0
_chemical_name_systematic        'molybdenum uranium pentoxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a -2b'
_space_group_name_H-M_alt        'P b a a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.7460(10)
_cell_length_b                   7.3494(7)
_cell_length_c                   4.1252(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      19
_cell_volume                     386.43(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1055
_diffrn_reflns_theta_max         38
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    42.8
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   '\y scans (empirical)'
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    7.116
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       'g = 3.07(8)E-7'
_refine_ls_extinction_method     '|F~c~| = |F~o~|(1+gI~c~)'
_refine_ls_number_parameters     22
_refine_ls_number_reflns         723
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = [1.3216 -0.0692|F~o~| + 0.0037|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          723
_reflns_number_total             1055
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab0350.cif
_cod_data_source_block           ab0350a
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10

    Adding symmetry operators
        -x+1/2,y+1/2,-z
        -x,-y,-z
        x+1/2,y,-z
        x,-y+1/2,-z
    to the _symmetry_equiv_pos_as_xyz loop, because:

    a) These symmetry operators are required to constitute the full
       group of symmetry operators for symmetry space group 'P b a a'.

    b) Calculated formula match authors' formula after the augmention
       of _symmetry_equiv_pos_as_xyz loop.

    Andrius Merkys
    2014-07-07


The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1.3216 -0.0692|F~o~| +
0.0037|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [1.3216 -0.0692|F~o~| + 0.0037|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        386.40(10)
_cod_original_sg_symbol_Hall     'P 2a -2b'
_cod_original_formula_sum        'Mo1 O5 U1'
_cod_database_code               2101621
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,z
3 1/2+x,1/2-y,z
4 1/2-x,-y,z
5 -x+1/2,y+1/2,-z
6 -x,-y,-z
7 x+1/2,y,-z
8 x,-y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 .47583(3) .25 .0
Mo1 .25 .5 .1069(3)
O1 .0994(5) .4561(9) .0020(10)
O2 .2878(7) .25 .0
O3 .9735(9) .25 .5
O4 .25 .5 -.492(2)