Trisodium scandium bis(orthoborate)
Fang, Jinzhi; Zhang, Xinyuan; Yao, Jiyong; Zhang, Guochun; Wang, Kunpeng; Acta Crystallographica Section E 68 (2012) i36–; doi:10.1107/S1600536812015061

data_2234591
_publ_section_title
;
 Trisodium scandium bis(orthoborate)
;
_journal_coeditor_code           FI2123
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i36
_journal_paper_doi               10.1107/S1600536812015061
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na3 Sc (B O3)2'
_chemical_formula_moiety         '3(Na +), B2 O6 Sc 3-'
_chemical_formula_sum            'B2 Na3 O6 Sc'
_chemical_formula_weight         231.55
_chemical_name_systematic
;
Trisodium scandium bis(orthoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0739(10)
_cell_length_b                   8.9930(18)
_cell_length_c                   7.029(2)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.9752
_cell_measurement_theta_min      3.5492
_cell_volume                     267.14(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3029
_diffrn_reflns_theta_full        30.94
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         4.15
_diffrn_standards_number         2667
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.2670
_exptl_crystal_size_mid          0.1380
_exptl_crystal_size_min          0.0850
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                760
_reflns_number_total             847
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2123.cif
_cod_data_source_block           I
_cod_original_cell_volume        267.14(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234591
_cod_database_fobs_code          2234591