Cerium(IV) Tellurite Halides [Ce2Te7O17]X2 (X = Cl- or Br-): The First Cerium-Containing Cationic Frameworks
Jian Lin; Juan Diwu; Justin N. Cross; Eric M. Villa; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 10083–10085; doi:10.1021/ic301628q

data_4330520
_publ_section_title
;
 Cerium(IV) Tellurite Halides [Ce2Te7O17]X2 (X = Cl- or Br-): The First
 Cerium-Containing Cationic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10083
_journal_page_last               10085
_journal_paper_doi               10.1021/ic301628q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Ce2Te7O17Br2
_chemical_formula_sum            'Br2 Ce2 O17 Te7'
_chemical_formula_weight         1605.26
_chemical_name_common            'cerium tellurite bromide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.067(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.718(3)
_cell_length_b                   5.3929(18)
_cell_length_c                   19.025(6)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.16
_cell_volume                     989.5(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10809
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    18.771
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    5.388
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+2.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                2193
_reflns_number_total             2264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301628q_si_002_2.cif
_cod_data_source_block           Ce2Te7O17Br2
_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_original_cell_volume        989.5(6)
_cod_database_code               4330520