#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003735
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1526
_journal_page_last     1529
_publ_section_title
;
Bis(N,N-dimethylformamide)(\m-sulfato)dioxouranium(VI)
;
_chemical_formula_moiety     'C6 H14 N2 O8 S1 U1'
_chemical_formula_sum            'C6 H14 N2 O8 S U'
_[local]_cod_chemical_formula_sum_orig 'C6 H14 N2 O8 S1 U1'
_chemical_formula_weight     512.3
_symmetry_cell_setting     monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_cell_length_a     12.328(4)
_cell_length_b     8.596(4)
_cell_length_c     13.294(5)
_cell_angle_alpha     90
_cell_angle_beta     97.21(3)
_cell_angle_gamma     90
_cell_volume     1398(1)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.43
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     8
_cell_measurement_theta_max     12
_exptl_absorpt_coefficient_mu     11.2
_cell_measurement_temperature     295
_exptl_crystal_description     'platelet'
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'yellow'
_chemical_compound_source     'see text'
_diffrn_measurement_device     'Enraf-Nonius CAD4'
_diffrn_measurement_method     '\w/2\q'
_exptl_absorpt_correction_type
;empirical, \y scans (North, Phillips & Mathews, 1968).
;
_exptl_absorpt_correction_T_min     0.28
_exptl_absorpt_correction_T_max     1.00
_diffrn_reflns_number     2216
_reflns_number_total     1945
_reflns_number_observed     1345
_reflns_observed_criterion     >3\s(I)
_diffrn_reflns_av_R_equivalents     0.018
_diffrn_reflns_theta_max     23
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     '-7.7% in 30h'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.035
_refine_ls_wR_factor_obs     0.043
_refine_ls_goodness_of_fit_obs     1.2
_refine_ls_number_reflns     1345
_refine_ls_number_parameters     160
_refine_ls_hydrogen_treatment     'H atoms not included'
_refine_ls_weighting_scheme     'w=1/\s^2^(F)'
_refine_ls_shift/esd_max     0.01
_refine_diff_density_max     1.40
_refine_diff_density_min     -1.00
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_b_iso_or_equiv
    U .34102(4) .23333(7) .22577(5) 3.15(1)
    S .1219(3) .3690(6) .2683(4) 4.2(1)
    O(1) .2880(9) .155(2) .108(1) 5.3(3)
    O(2) .3953(9) .309(2) .345(1) 6.1(4)
    O(3) .335(1) -.017(2) .290(1) 5.9(3)
    O(4) .416(1) .446(2) .145(1) 6.4(4)
    O(5) .1657(9) .210(1) .2910(9) 4.4(3)
    O(6) .2032(9) .440(1) .207(1) 5.3(3)
    O(7) .5150(9) .141(1) .1998(9) 4.6(3)
    O(8) .110(1) .451(2) .360(1) 7.1(4)
    N(1) .342(1) -.212(2) .401(1) 4.4(3)
    N(2) .480(1) .671(2) .100(1) 6.4(4)
    C(1) .386(2) -.119(3) .343(2) 7.7(7)
    C(2) .408(3) -.341(2) .456(2) 10.0(9)
    C(3) .228(2) -.196(4) .423(2) 10(1)
    C(4A) .395(2) .576(4) .110(2) 5.2(7)
    C(4B) .503(5) .521(7) .139(4) 5(1)
    C(5A) .445(3) .823(5) .043(3) 7.7(9)
    C(5B) .411(6) .784(9) .053(5) 7(2)
    C(6A) .588(3) .651(4) .125(3) 7.0(9)
    C(6B) .618(6) .729(9) .110(5) 7(2)
_cod_database_code 2003735