#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003735.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_2003735
loop_
_publ_author_name
'Thuéry, P.'
'Keller, N.'
'Lance, M.'
'Vigner, J.-D.'
'Nierlich, M.'
_publ_section_title
;
 Bis(N,N-dimethylformamide)(μ-sulfato)dioxouranium(VI)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1526
_journal_page_last               1529
_journal_paper_doi               10.1107/S0108270194014411
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H14 N2 O8 S1 U1'
_chemical_formula_sum            'C6 H14 N2 O8 S U'
_chemical_formula_weight         512.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.328(4)
_cell_length_b                   8.596(4)
_cell_length_c                   13.294(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1397.6(10)
_computing_cell_refinement       'Enraf-Nonius CAD4 Software'
_computing_data_collection       'Enraf-Nonius CAD4 Software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2216
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        '-7.7% in 30h'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.2
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968).'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.43
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1345
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1345
_reflns_number_total             1945
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ab1210.cif
_cod_data_source_block           ab1210a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1398.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H14 N2 O8 S1 U1'
_cod_database_code               2003735
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
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)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) U O(2) . . 179.0(7) yes
O(1) U O(4) . . 90.7(6) yes
O(1) U O(6) . . 90.7(5) yes
O(2) U O(3) . . 91.9(7) yes
O(2) U O(5) . . 88.0(5) yes
O(2) U O(7) . . 90.3(5) yes
O(7) U O(4) . . 77.2(5) yes
O(6) U O(5) . . 57.4(4) yes
O(1) U O(3) . . 87.2(6) yes
O(1) U O(5) . . 92.3(5) yes
O(1) U O(7) . . 89.0(5) yes
O(2) U O(4) . . 89.9(7) yes
O(2) U O(6) . . 90.3(6) yes
O(3) U O(7) . . 79.2(5) yes
O(4) U O(6) . . 72.5(4) yes
O(5) U O(3) . . 73.8(4) yes
O(5) S O(6) . . 103.7(7) yes
O(5) S O(8) . . 110.6(9) yes
O(6) S O(8) . . 114.3(9) yes
O(5) S O(7) . 2_455 109.8(7) yes
O(6) S O(7) . 2_455 106.8(8) yes
O(7) S O(8) 2_455 . 111.3(8) yes
O(3) C(1) N(1) . . 124(2) yes
C(1) N(1) C(3) . . 123(2) yes
O(4) C(4A) N(2) . . 118(3) yes
C(4A) N(2) C(5A) . . 113(3) yes
C(4A) N(2) C(6A) . . 131(3) yes
C(5A) N(2) C(6A) . . 116(3) yes
C(1) N(1) C(2) . . 121(2) yes
C(2) N(1) C(3) . . 116(2) yes
O(4) C(4B) N(2) . . 111(5) yes
C(4B) N(2) C(5B) . . 153(5) yes
C(4B) N(2) C(6B) . . 94(4) yes
C(5B) N(2) C(6B) . . 112(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U O(1) . 1.760(10) yes
U O(3) . 2.320(10) yes
U O(5) . 2.440(10) yes
U O(7) . 2.350(10) yes
U O(2) . 1.760(10) yes
U O(4) . 2.370(10) yes
U O(6) . 2.450(10) yes
S O(5) . 1.490(10) yes
S O(7) 2_455 1.510(10) yes
S O(6) . 1.500(10) yes
S O(8) . 1.43(2) yes
O(3) C(1) . 1.24(3) yes
N(1) C(2) . 1.51(3) yes
O(4) C(4A) . 1.22(3) yes
C(4A) N(2) . 1.34(3) yes
N(2) C(5A) . 1.54(6) yes
N(2) C(6A) . 1.35(4) yes
C(1) N(1) . 1.27(3) yes
N(1) C(3) . 1.48(3) yes
O(4) C(4B) . 1.26(6) yes
C(4B) N(2) . 1.41(6) yes
N(2) C(5B) . 1.40(10) yes
N(2) C(6B) . 1.76(8) yes
