data_1100933 _publ_section_title ; Nonlinear Optical Crystal YxLayScz(BO3)4 (x + y + z = 4) ; loop_ _publ_author_name 'Ning Ye' 'Michael A. Hruschka' 'Jennifer L. Stone-Sundberg' 'Gerard Aka' 'Wei Kong' 'Douglas A. Keszler' _chemical_formula_sum 'B4 La0.72 O12 Sc2.71 Y0.57' _chemical_formula_weight 507.78 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z' '-x+y, -x, z' '-x, -x+y, -z' 'x-y, -y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' _cell_length_a 9.7739(10) _cell_length_b 9.7739(10) _cell_length_c 7.9456(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 657.34(15) _cell_formula_units_Z 3 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 3.848 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 708.6 _exptl_absorpt_coefficient_mu 9.257 _exptl_absorpt_correction_type none _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_reflns_number 2574 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 30.04 _diffrn_reflns_theta_full 30.04 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _reflns_number_total 437 _reflns_number_gt 437 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.3707P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0104(18) _refine_ls_number_reflns 437 _refine_ls_number_parameters 35 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0815 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.052(5) _refine_diff_density_max 0.889 _refine_diff_density_min -1.353 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly La La 0 0 0 0.0109(3) Uani 0.72 d SP . . Y1 Y 0 0 0 0.0109(3) Uani 0.28 d SP . . Sc Sc -0.11989(18) -0.3333 -0.3333 0.0111(3) Uani 0.9033 d SP . . Y2 Y -0.11989(18) -0.3333 -0.3333 0.0111(3) Uani 0.0967 d SP . . B1 B -0.2168(10) -0.3333 0.1667 0.0125(13) Uani 1 d S . . B2 B 0 0 0.5 0.010(2) Uani 1 d S . . O1 O 0 -0.4086(8) 0.5 0.0221(17) Uani 1 d S . . O2 O -0.0188(6) 0.1927(6) -0.1809(5) 0.0161(8) Uani 1 d . . . O3 O 0 -0.1402(6) 0.5 0.0124(10) Uani 1 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La 0.0113(3) 0.0113(3) 0.0101(4) 0 0 0.00563(15) Y1 0.0113(3) 0.0113(3) 0.0101(4) 0 0 0.00563(15) Sc 0.0093(5) 0.0094(5) 0.0144(7) 0.0004(4) 0.00022(18) 0.0047(3) Y2 0.0093(5) 0.0094(5) 0.0144(7) 0.0004(4) 0.00022(18) 0.0047(3) B1 0.011(3) 0.012(4) 0.015(3) -0.005(4) -0.0025(18) 0.006(2) B2 0.010(3) 0.010(3) 0.012(5) 0 0 0.0048(15) O1 0.030(4) 0.015(3) 0.026(3) 0.0064(16) 0.013(3) 0.015(2) O2 0.0120(19) 0.0173(19) 0.0150(16) 0.0009(15) -0.0011(14) 0.0044(18) O3 0.015(3) 0.0100(16) 0.014(2) 0.0013(10) 0.003(2) 0.0076(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag La O2 2.448(5) 2 ? La O2 2.448(5) 3 ? La O2 2.448(5) 5 ? La O2 2.448(5) 6 ? La O2 2.448(5) 4 ? La O2 2.448(5) . ? La B1 3.1550(15) 13_554 ? La B1 3.1551(15) 14_444 ? La B1 3.1551(15) 2 ? La B1 3.1551(15) . ? La B1 3.1551(15) 4 ? La B1 3.1551(15) 16_544 ? Sc O2 2.059(5) 2 ? Sc O2 2.059(5) 11_444 ? Sc O3 2.116(4) 8_444 ? Sc O3 2.116(4) 1_554 ? Sc O1 2.128(5) 8_444 ? Sc O1 2.128(5) 1_554 ? Sc Sc 3.3368(19) 8_445 ? Sc Y2 3.3368(19) 8_445 ? Sc Y2 3.3368(19) 16_544 ? Sc Sc 3.3368(19) 16_544 ? Sc La 3.8967(4) 7_444 ? B1 O2 1.354(7) 6 ? B1 O2 1.354(7) 7_445 ? B1 O1 1.383(13) 15_545 ? B1 La 3.1550(15) 7_445 ? B2 O3 1.370(6) 2 ? B2 O3 1.370(6) . ? B2 O3 1.370(6) 3_556 ? O1 B1 1.383(13) 8_445 ? O1 Y2 2.128(5) 16_545 ? O1 Sc 2.128(5) 16_545 ? O1 Sc 2.128(5) 1_556 ? O1 Y2 2.128(5) 1_556 ? O2 B1 1.354(7) 13_554 ? O2 Y2 2.059(5) 4 ? O2 Sc 2.059(5) 4 ? O3 Y2 2.116(4) 1_556 ? O3 Sc 2.116(4) 1_556 ? O3 Y2 2.116(4) 16_545 ? O3 Sc 2.116(4) 16_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 La O2 125.3(2) 2 3 ? O2 La O2 139.4(2) 2 5 ? O2 La O2 89.01(15) 3 5 ? O2 La O2 72.4(2) 2 6 ? O2 La O2 89.01(15) 3 6 ? O2 La O2 89.01(15) 5 6 ? O2 La O2 89.01(15) 2 4 ? O2 La O2 72.4(2) 3 4 ? O2 La O2 125.3(2) 5 4 ? O2 La O2 139.4(2) 6 4 ? O2 La O2 89.01(15) 2 . ? O2 La O2 139.4(2) 3 . ? O2 La O2 72.4(2) 5 . ? O2 La O2 125.3(2) 6 . ? O2 La O2 89.01(15) 4 . ? O2 Sc O2 101.2(3) 2 11_444 ? O2 Sc O3 95.01(13) 2 8_444 ? O2 Sc O3 92.83(18) 11_444 8_444 ? O2 Sc O3 92.83(18) 2 1_554 ? O2 Sc O3 95.01(13) 11_444 1_554 ? O3 Sc O3 167.6(2) 8_444 1_554 ? O2 Sc O1 86.74(14) 2 8_444 ? O2 Sc O1 167.2(2) 11_444 8_444 ? O3 Sc O1 76.3(2) 8_444 8_444 ? O3 Sc O1 94.60(17) 1_554 8_444 ? O2 Sc O1 167.2(2) 2 1_554 ? O2 Sc O1 86.74(14) 11_444 1_554 ? O3 Sc O1 94.60(16) 8_444 1_554 ? O3 Sc O1 76.3(2) 1_554 1_554 ? O1 Sc O1 87.33(7) 8_444 1_554 ? O2 B1 O2 124.1(8) 6 7_445 ? O2 B1 O1 118.0(4) 6 15_545 ? O2 B1 O1 118.0(4) 7_445 15_545 ? O3 B2 O3 120.0000(10) 2 . ? O3 B2 O3 120.0000(10) 2 3_556 ? O3 B2 O3 120.000(2) . 3_556 ? B1 O1 Y2 128.38(17) 8_445 16_545 ? B1 O1 Sc 128.38(17) 8_445 16_545 ? B1 O1 Sc 128.38(17) 8_445 1_556 ? Y2 O1 Sc 103.2(3) 16_545 1_556 ? Sc O1 Sc 103.2(3) 16_545 1_556 ? B1 O1 Y2 128.38(17) 8_445 1_556 ? Y2 O1 Y2 103.2(3) 16_545 1_556 ? Sc O1 Y2 103.2(3) 16_545 1_556 ? B1 O2 Y2 131.6(4) 13_554 4 ? B1 O2 Sc 131.6(4) 13_554 4 ? B1 O2 La 108.7(4) 13_554 . ? Y2 O2 La 119.4(2) 4 . ? Sc O2 La 119.4(2) 4 . ? B2 O3 Y2 127.96(14) . 1_556 ? B2 O3 Sc 127.96(14) . 1_556 ? B2 O3 Y2 127.96(14) . 16_545 ? Y2 O3 Y2 104.1(3) 1_556 16_545 ? Sc O3 Y2 104.1(3) 1_556 16_545 ? B2 O3 Sc 127.96(14) . 16_545 ? Y2 O3 Sc 104.1(3) 1_556 16_545 ? Sc O3 Sc 104.1(3) 1_556 16_545 ?