Remarkable Rare-Earth Metal Silicide Oxides with Planar Si6 Rings
Limin Wang; Zhongjia Tang; Bernd Lorenz; Arnold M. Guloy; Journal of the American Chemical Society 130 (2008) 11258–11259; doi:10.1021/ja803632x

data_4108241
_publ_section_title
;
 Remarkable Rare-Earth Metal Silicide Oxides with Planar Si6 Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11258
_journal_page_last               11259
_journal_paper_doi               10.1021/ja803632x
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ce10 O3 Si8'
_chemical_formula_weight         1673.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   10.8442(12)
_cell_length_b                   10.8442(12)
_cell_length_c                   4.5606(10)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      3.76
_cell_volume                     464.46(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2865
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    24.454
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.985
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00111(19)
_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   1.115
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+0.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0291
_reflns_number_gt                256
_reflns_number_total             275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803632x-file003_2.cif
_cod_data_source_block           Ce10Si8O3
_cod_database_code               4108241