New Lanthanide Silicates Based on Anionic Silicate Chain, Layer, and Framework Prepared under High-Temperature and High-Pressure Conditions
Xinguang Zhao; Jiyang Li; Peng Chen; Yi Li; Qingxin Chu; Xiaoyang Liu; Jihong Yu; Ruren Xu; Inorganic Chemistry 49 (2010) 9833–9838; doi:10.1021/ic1006154

data_4316892
_publ_section_title
;
 New Lanthanide Silicates Based on Anionic Silicate Chain, Layer, and
 Framework Prepared under High-Temperature and High-Pressure Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9833
_journal_page_last               9838
_journal_paper_doi               10.1021/ic1006154
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Cs1.5 H2 O10.5 Si4 Tb0.5'
_chemical_formula_weight         561.20
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_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   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                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5208(3)
_cell_length_b                   7.0607(2)
_cell_length_c                   27.0430(8)
_cell_measurement_reflns_used    15255
_cell_measurement_temperature    293(2)
_cell_volume                     2199.81(11)
_computing_cell_refinement       'Bruker SMART Apex II'
_computing_data_collection       'Bruker SMART Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.00cm
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15255
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  0.4788
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.194
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0496P)^2^+39.8117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2470
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006154_si_002_2.cif
_cod_data_source_block           TbSiO-CJ8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'Cs1.50 H2 O10.50 Si4 Tb0.50'
_cod_database_code               4316892