Unusual Coordination for Plutonium(IV), Cerium(IV), and Zirconium(IV) in the Cationic Layered Materials [M2Te4O11]X2 (M = Pu, Ce, Zr; X = Cl, Br)
Jian Lin; Justin N. Cross; Juan Diwu; Matthew J. Polinski; Eric M. Villa; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 11949–11954; doi:10.1021/ic301846g

data_4330958
_publ_section_title
;
 Unusual Coordination for Plutonium(IV), Cerium(IV), and Zirconium(IV) in
 the Cationic Layered Materials [M2Te4O11]X2 (M = Pu, Ce, Zr; X = Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11949
_journal_page_last               11954
_journal_paper_doi               10.1021/ic301846g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '[Zr2Te4O11]Br2'
_chemical_formula_sum            'Br2 O11 Te4 Zr2'
_chemical_formula_weight         1028.66
_chemical_name_common            'Zirconium tellurite bromide'
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.513(4)
_cell_angle_beta                 106.483(5)
_cell_angle_gamma                99.473(3)
_cell_formula_units_Z            2
_cell_length_a                   7.800(3)
_cell_length_b                   9.529(3)
_cell_length_c                   10.563(5)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.610
_cell_measurement_theta_min      1.709
_cell_volume                     661.6(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7661
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    16.306
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.164
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_refine_diff_density_max         4.648
_refine_diff_density_min         -2.560
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.709
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.709
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+6.4748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2681
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301846g_si_002_4.cif
_cod_data_source_block           '[Zr2Te4O11]Br2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' 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_database_code               4330958