Excision of Uranium Oxide Chains and Ribbons in the Novel One-Dimensional Uranyl Iodates K2[(UO2)3(IO3)4O2] and Ba[(UO2)2(IO3)2O2](H2O)
Amanda C. Bean; Michael Ruf; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 40 (2001) 3959–3963; doi:10.1021/ic010342l

data_4320035
_publ_contact_author
;
Prof. Thomas E. Albrecht-Schmitt
179 Chemistry Building
Department of Chemistry
Auburn University, AL
36849
;
_publ_contact_author_email       ' albreth@auburn.edu '
_publ_contact_author_fax         ' 334 844 6959 '
_publ_contact_author_phone       ' 334 844 6948 '
_publ_section_title
;
 Excision of Uranium Oxide Chains and Ribbons in the Novel One-Dimensional
 Uranyl Iodates K2[(UO2)3(IO3)4O2] and Ba[(UO2)2(IO3)2O2](H2O)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3959
_journal_page_last               3963
_journal_paper_doi               10.1021/ic010342l
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'original synthesis'
_chemical_formula_structural     Ba[(UO2)2(IO3)2O2](H2O)
_chemical_formula_sum            'Ba H2 I2 O13 U2'
_chemical_formula_weight         1077.22
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.049(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.062(4)
_cell_length_b                   6.940(3)
_cell_length_c                   21.665(10)
_cell_measurement_reflns_used    na
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      10.81
_cell_volume                     1200.2(10)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w exposures'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13441
_diffrn_reflns_theta_max         34.62
_diffrn_reflns_theta_min         10.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    35.370
_exptl_absorpt_correction_T_max  0.5685
_exptl_absorpt_correction_T_min  0.0441
_exptl_absorpt_correction_type   'multiscan (SADABS)'
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    5.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    na
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.887
_refine_diff_density_min         -5.250
_refine_diff_density_rms         0.624
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    'not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+12.0344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          3662
_reflns_number_total             4524
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010342l_2.cif
_cod_data_source_block           r22ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+12.0344P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0312P)^2^+12.0344P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1200.2(9)
_cod_original_formula_sum        'H2 Ba I2 O13 U2'
_cod_database_code               4320035