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_4316893
_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            'Cs0.25 Dy0.08 O1.25 Si0.5'
_chemical_formula_weight         80.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            36
_cell_length_a                   13.9959(12)
_cell_length_b                   13.9959(12)
_cell_length_c                   7.1775(6)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.91
_cell_volume                     1217.60(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3021
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.3329
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1305
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.355
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         381
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0231P)^2^+51.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                376
_reflns_number_total             381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006154_si_002_3.cif
_cod_data_source_block           DySiO-CJ9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cs0.25 Dy0.08 O1.25 Si0.50'
_cod_database_code               4316893