Flux Synthesis, Crystal Structures, and Luminescence Properties of Salt-Inclusion Lanthanide Silicates: [K9F2][Ln3Si12O32] (Ln = Sm, Eu, Gd)
Ming-Feng Tang; Pei-Yun Chiang; Yu-Han Su; Yu-Chi Jung; Guang-Yi Hou; Bor-Chen Chang; Kwang-Hwa Lii; Inorganic Chemistry 47 (2008) 8985–8989; doi:10.1021/ic801007k

data_4306091
_publ_contact_author
;
Kwang-Hwa Lii
Department of Chemistry
National Central University
Jhongli, Taiwan 320
;
_publ_contact_author_email
;
liikh@cc.ncu.edu.tw
;
_publ_section_title
;
Flux Synthesis, Crystal Structures, and Luminescence Properties of
Salt-Inclusion Lanthanide Silicates: [K9F2][Ln3Si12O32] (Ln = Sm, Eu, Gd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8985
_journal_page_last               8989
_journal_paper_doi               10.1021/ic801007k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[K9F2][Sm3Si12O32]'
_chemical_formula_sum            'F2 K9 O32 Si12 Sm3'
_chemical_formula_weight         1690.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   -
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.6100(10)
_cell_angle_beta                 89.4450(10)
_cell_angle_gamma                80.0810(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9152(6)
_cell_length_b                   11.3996(10)
_cell_length_c                   11.5308(10)
_cell_measurement_temperature    294(2)
_cell_volume                     894.61(13)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0279
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10503
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    6.429
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             799
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    -
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0249P)^2^+2.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                4079
_reflns_number_total             4407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801007k_si_002_2.cif
_cod_data_source_block           07ja17m
_cod_database_code               4306091