Na~3~Sc~2~(BO~3~)~3~
Yang Zhang; Ning Ye; Douglas A. Keszler; Acta Crystallographica Section E 62 (2006) i266–i268; doi:10.1107/S1600536806036737

data_2211649
_publ_section_title
;
 Na~3~Sc~2~(BO~3~)~3~
;
_journal_coeditor_code           WM2044
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i266
_journal_page_last               i268
_journal_paper_doi               10.1107/S1600536806036737
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na3 Sc2 (B O3)3'
_chemical_formula_structural     'Na3 Sc2 (B O3)3'
_chemical_formula_sum            'B3 Na3 O9 Sc2'
_chemical_formula_weight         335.32
_chemical_name_common            'sodium scandium orthoborate'
_chemical_name_systematic        'Trisodium discandium trisorthoborate'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.6128(6)
_cell_length_b                   8.6128(6)
_cell_length_c                   19.897(2)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.92
_cell_volume                     1278.22(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
;
Balls and Sticks (Kang & Ozawa, 2002) and DIAMOND (Brandenburg,
2004)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2758
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.476
_refine_ls_extinction_coef       0.0145(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+2.8185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                326
_reflns_number_total             329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1278.24(18)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2211649
_cod_database_fobs_code          2211649