Synthesis and Structure of UO2I2(OH2)2.4Et2O: First Structurally Characterized U(VI)-I Bond and Lightest Missing Member of the UO2X2 (X = Halide) Series
Margaret-Jane Crawford; Arkady Ellern; Heinrich Nöth; Max Suter; Journal of the American Chemical Society 125 (2003) 11778–11779; doi:10.1021/ja030260r

data_4114204
_publ_contact_author
;
       Heinrich N\"oth
       Institut f\"ur anorganische Chemie
       Universit\"at M\"unchen
       Butenandtstr. 5-13 (Haus D)
       81377 M\"unchen
       Bundesrepublik Deutschland
;
_publ_contact_author_email       H.Noeth@lrz.uni-muenchen.de
_publ_contact_author_fax         '089 2180 7865'
_publ_contact_author_phone       '089 2180 7454'
_publ_section_title
;
 Synthesis and Structure of UO2I2(OH2)2.4Et2O: First Structurally
 Characterized U(VI)-I Bond and Lightest Missing Member of the UO2X2 (X =
 Halide) Series
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11778
_journal_page_last               11779
_journal_paper_doi               10.1021/ja030260r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C8 H22 I2 O6 U'
_chemical_formula_weight         583.20
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                68.412(2)
_cell_angle_beta                 67.056(2)
_cell_angle_gamma                75.297(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8306(11)
_cell_length_b                   9.2307(11)
_cell_length_c                   10.8926(14)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      1.00
_cell_measurement_theta_min      20.00
_cell_volume                     753.94(16)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Siemens SMART Area-detector'
_diffrn_measurement_method       Hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2964
_diffrn_reflns_theta_full        21.72
_diffrn_reflns_theta_max         21.72
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    12.815
_exptl_absorpt_correction_T_max  0.368678
_exptl_absorpt_correction_T_min  0.200711
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_description       plates
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          2.459
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+1.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1427
_reflns_number_total             1521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030260r_2.cif
_cod_data_source_block           publ_contact_author
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'mixed ' changed to 'mixed'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometrically' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_formula_sum        'C8 H22 U O6 I2'
_cod_database_code               4114204