Rb2REGaSi4O12 (RE = Y, Eu, Gd, Tb): Luminescent Mixed-Anion Double Layer Silicates Containing Chains of Edge-Sharing REO7 Pentagonal Bipyramids
Cheng-Shiuan Lee; Yueh-Chun Liao; Jung-Tsung Hsu; Sue-Lein Wang; Kwang-Hwa Lii; Inorganic Chemistry 47 (2008) 1910–1912; doi:10.1021/ic7024445

data_4304856
_publ_contact_author
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Kwang-Hwa Lii
Department of Chemistry
National Central University
Jhongli, Taiwan 320

Sue-Lein Wang
Department of Chemistry
National Tsing Hua University
Hsinchu, Taiwan 320
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_publ_contact_author_email
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liikh@cc.ncu.edu.tw
slwang@nthu.edu.tw
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_publ_section_title
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Rb2REGaSi4O12 (RE = Y, Eu, Gd, Tb): Luminescent Mixed-Anion Double Layer
Silicates Containing Chains of Edge-Sharing REO7 Pentagonal Bipyramids
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1910
_journal_page_last               1912
_journal_paper_doi               10.1021/ic7024445
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Rb2GdGaSi4O12
_chemical_formula_sum            'Ga Gd O12 Rb2 Si4'
_chemical_formula_weight         702.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.533(3)
_cell_length_b                   7.3349(8)
_cell_length_c                   14.9175(17)
_cell_measurement_reflns_used    6427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2465.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8782
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    15.812
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.623
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+8.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2880
_reflns_number_total             3052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024445-file003_3.cif
_cod_data_source_block           GdGS-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4304856