Na3TbSi3O9·3H2O: A New Luminescent Microporous Terbium(III) Silicate Containing HelicalSechserSilicate Chains and 9-Ring Channels
Wang, Guangmei; Li, Jiyang; Yu, Jihong; Chen, Peng; Pan, Qinhe; Song, Hongwei; Xu, Ruren; Chemistry of Materials 18 (2006) 5637–; doi:10.1021/cm061578w

data_4001589
_publ_section_title
;
 Na3TbSi3O9&#x00B7;3H2O:&#x00A0; A New Luminescent Microporous
 Terbium(III) Silicate Containing HelicalSechserSilicate Chains and 9-Ring
 Channels
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5637
_journal_paper_doi               10.1021/cm061578w
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'H6 Na3 O12 Si3 Tb'
_chemical_formula_weight         510.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   7.0280(14)
_cell_length_b                   11.757(2)
_cell_length_c                   13.503(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1115.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    6.837
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.422(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.348
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+3.7479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                2496
_reflns_number_total             2544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061578wsi20060710_105023.cif
_cod_data_source_block           TbSiO-CJ1
_cod_original_cell_volume        1115.8(4)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4001589