Bis(<i>N</i>,<i>N</i>-dimethylformamide)(μ-sulfato)dioxouranium(VI)
Thuéry, P.; Keller, N.; Lance, M.; Vigner, J.-D.; Nierlich, M.; Acta Crystallographica Section C 51 (1995) 1526–1529; doi:10.1107/S0108270194014411

data_2003735
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>-dimethylformamide)(\m-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       \w/2\q
_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
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_exptl_crystal_size_mid          0.40
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_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/\s^2^(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