Tricaesium undecalanthanum dodecaselenate(IV) dodecachloride
Petr S. Berdonosov; Olga S. Oleneva; Valery A. Dolgikh; Acta Crystallographica Section E 62 (2006) i29–i31; doi:10.1107/S1600536806002042

data_2208195
_publ_section_title
;
 Tricaesium undecalanthanum dodecaselenate(IV) dodecachloride
;
_journal_coeditor_code           WM6125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i29
_journal_page_last               i31
_journal_paper_doi               10.1107/S1600536806002042
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cs3 La11 (Se O3)12 Cl12'
_chemical_formula_structural     'Cs3 La11 (Se O3)12 Cl12'
_chemical_formula_sum            'Cl12 Cs3 La11 O36 Se12'
_chemical_formula_weight         3875.66
_chemical_name_common            'caesium lantanum chloride oxo-selenate(IV)'
_chemical_name_systematic
;
Tricaesium undecalanthanum dodecaselenate(IV) dodecachloride
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   43.176(8)
_cell_length_b                   16.073(2)
_cell_length_c                   16.037(2)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.54
_cell_volume                     11129(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30595
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.687
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.626
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             13536
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.202
_refine_diff_density_min         -2.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+133.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4369
_reflns_number_total             6572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2208195