K6Li3Sc2B15O30: A new nonlinear optical crystal with a short absorption edge
Zhao, Sangen; Zhang, Guochun; Yao, Jiyong; Wu, Yicheng; CrystEngComm 14 (2012) 5209–; doi:10.1039/c2ce25304f

data_7208247
_publ_section_title
;
 K6Li3Sc2B15O30: A new nonlinear optical crystal with a short absorption
 edge
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/c2ce25304f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'B15 K6 Li3 O30 Sc2'
_chemical_formula_weight         987.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.7186(18)
_cell_length_b                   12.7186(18)
_cell_length_c                   14.914(3)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.9863
_cell_measurement_theta_min      2.2955
_cell_volume                     2089.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC10'
_diffrn_measurement_method       dtprofit.ref
_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  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        31.28
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1404
_reflns_number_total             1520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25304f.txt
_cod_data_source_block           r3
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7208247