Aqueous Reactions of U(VI) at High Chloride Concentrations: Syntheses and Structures of New Uranyl Chloride Polymers
Amanda C. Bean; Youwen Xu; Janet A. Danis; Thomas E. Albrecht-Schmitt; Brian L. Scott; Wolfgang Runde; Inorganic Chemistry 41 (2002) 6775–6779; doi:10.1021/ic020177p

data_4318985
_publ_contact_author_address
; Chemistry Division
  Los Alamos National Laboratory
  Los Alamos, NM 87545
;
_publ_contact_author_email       runde@lanl.gov
_publ_contact_author_fax         '(505) 665-4955'
_publ_contact_author_name        'Wolfgang Runde'
_publ_contact_author_phone       '(505) 667-3350'
_publ_section_title
;
 Aqueous Reactions of U(VI) at High Chloride Concentrations: Syntheses and
 Structures of New Uranyl Chloride Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6775
_journal_page_last               6779
_journal_paper_doi               10.1021/ic020177p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Cl2 Cs2 H5 I O14 U3'
_chemical_formula_weight         1406.75
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2715(17)
_cell_length_b                   12.473(3)
_cell_length_c                   17.117(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.02
_cell_volume                     1766.0(6)
_computing_cell_refinement       'Bruker SAINT 6.0'
_computing_data_collection       'Bruker SMART 6.01'
_computing_data_reduction        'Bruker SAINT 6.0'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  '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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14205
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    33.614
_exptl_absorpt_correction_T_max  0.3466
_exptl_absorpt_correction_T_min  0.0695
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.473
_refine_diff_density_min         -3.289
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       0.00000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+98.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2148
_reflns_number_total             2206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020177p_2.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_formula_sum        'H5 Cl2 Cs2 I O14 U3'
_cod_database_code               4318985