Trilithium scandium bis(orthoborate)
Mao, Lizhong; Zhou, Tianyong; Ye, Ning; Acta Crystallographica Section E 64 (2008) i38–; doi:10.1107/S1600536808014797

data_2218562
_publ_section_title
;
 Trilithium scandium bis(orthoborate)
;
_journal_coeditor_code           WM2180
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i38
_journal_paper_doi               10.1107/S1600536808014797
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li3 Sc (B O3)2'
_chemical_formula_structural     'Li3 Sc (B O3)2'
_chemical_formula_sum            'B2 Li3 O6 Sc'
_chemical_formula_weight         183.4
_chemical_name_systematic
;
trilithium scandium bis(orthoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.702(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7831(17)
_cell_length_b                   5.954(2)
_cell_length_c                   8.163(3)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      4.23
_cell_volume                     232.45(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1734
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                518
_reflns_number_total             534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2180.cif
_cod_data_source_block           I
_cod_original_cell_volume        232.44(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218562
_cod_database_fobs_code          2218562