##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Trirubidium diyttrium triborate
;
_chemical_name_common     ?
_chemical_formula_moiety     'Rb3 Y2 B3 O9'
_chemical_formula_sum     'B3 O9 Rb3 Y2'
_chemical_formula_iupac     'Rb3 Y2 (B O3)3'
_chemical_formula_weight     610.66
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, z+1/2'
    'x+1/2, -y+1/2, z'
    '-x, -y, z+1/2'
_cell_length_a     8.6811(4)
_cell_length_b     9.5627(4)
_cell_length_c     12.1914(6)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1012.07(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2576
_cell_measurement_theta_min     2.1
_cell_measurement_theta_max     28.7
_cell_measurement_temperature     113(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     4.008
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1104
_exptl_absorpt_coefficient_mu     25.774
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(NUMABS; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.0630
_exptl_absorpt_correction_T_max     0.0790
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     113(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     confocal
_diffrn_measurement_device_type     'Rigaku Saturn'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.31
_diffrn_reflns_number     12567
_diffrn_reflns_av_R_equivalents     0.1134
_diffrn_reflns_av_sigmaI/netI     0.1149
_diffrn_reflns_theta_min     2.71
_diffrn_reflns_theta_max     28.68
_diffrn_reflns_theta_full     28.68
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2602
_reflns_number_gt     2338
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0547
_refine_ls_R_factor_gt     0.0480
_refine_ls_wR_factor_gt     0.0764
_refine_ls_wR_factor_ref     0.0791
_refine_ls_goodness_of_fit_ref     1.001
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     2602
_refine_ls_number_parameters     155
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.474
_refine_diff_density_min     -1.144
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     0.0033(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack (1983), 1238 Friedel pairs'
_refine_ls_abs_structure_Flack     0.013(15)
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Rb' 'Rb' -0.9393 2.9676
                         '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'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Balls & Sticks (Sung & Ozawa,
2004)
;
_computing_publication_material     'publCIF (Westrip, 2007)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Rb Rb1 0.09493(9) 0.69553(8) 0.59244(8) 0.0145(2) Uani d . 1 . .
    Rb Rb2 -0.29558(9) 0.46888(8) 0.57953(9) 0.0174(2) Uani d . 1 . .
    Rb Rb3 0.35348(11) 0.35789(9) 0.74228(8) 0.0137(2) Uani d . 1 . .
    Y Y1 0.00906(12) 0.50802(10) 0.33006(9) 0.0117(2) Uani d . 1 . .
    Y Y2 0.35696(10) 0.38659(9) 0.39782(7) 0.0115(2) Uani d . 1 . .
    O O1 0.3796(7) 0.8201(6) 0.4106(5) 0.0126(14) Uani d . 1 . .
    O O2 0.4540(6) 0.5876(6) 0.4675(5) 0.0148(14) Uani d . 1 . .
    O O3 0.2511(7) 0.6105(6) 0.3409(5) 0.0150(14) Uani d . 1 . .
    O O4 0.1737(7) 0.3367(6) 0.2601(5) 0.0118(14) Uani d . 1 . .
    O O5 0.0374(7) 0.1205(6) 0.2707(5) 0.0144(15) Uani d . 1 . .
    O O6 0.3036(7) 0.1420(5) 0.3343(5) 0.0126(13) Uani d . 1 . .
    O O7 0.1200(6) 0.4176(6) 0.4852(5) 0.0128(14) Uani d . 1 . .
    O O8 -0.0371(6) 0.2269(5) 0.5377(4) 0.0127(13) Uani d . 1 . .
    O O9 0.0244(6) 0.4039(6) 0.6678(5) 0.0124(13) Uani d . 1 . .
    B B1 0.3637(12) 0.6741(11) 0.4076(10) 0.014(2) Uani d . 1 . .
    B B2 0.1695(13) 0.1962(11) 0.2872(9) 0.014(2) Uani d U 1 . .
    B B3 0.0371(10) 0.3487(10) 0.5645(9) 0.013(2) Uani d . 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Rb1 O2 3_465 2.849(5) y
    Rb1 O1 3_465 2.904(6) y
    Rb1 O7 . 2.970(6) y
    Rb1 O9 . 2.999(6) y
    Rb1 O5 4_565 3.023(6) y
    Rb1 O4 4_565 3.116(6) y
    Rb1 O6 2 3.119(7) y
    Rb1 B2 2 3.134(11) ?
    Rb1 O4 2 3.167(6) ?
    Rb2 O2 1_455 2.807(5) y
    Rb2 O8 3_455 2.857(5) y
    Rb2 O9 . 3.043(6) y
    Rb2 O4 4_565 3.069(6) y
    Rb2 B3 . 3.114(9) ?
    Rb2 O1 3_465 3.260(6) ?
    Rb2 O8 . 3.263(5) ?
    Rb2 O6 3_455 3.287(7) ?
    Rb2 O3 4_565 3.299(6) ?
    Rb3 O5 2 2.706(6) y
    Rb3 O8 3 2.790(5) y
    Rb3 O3 2_545 2.805(6) y
    Rb3 O1 2_545 2.904(6) y
    Rb3 O9 . 3.030(6) y
    Rb3 O9 3 3.048(6) y
    Rb3 B1 4_665 3.191(11) ?
    Rb3 O6 2 3.240(5) ?
    Rb3 O2 4_665 3.257(6) ?
    Y1 O9 4_564 2.169(6) y
    Y1 O1 3_465 2.220(6) y
    Y1 O6 3_455 2.290(6) y
    Y1 O7 . 2.292(6) y
    Y1 O3 . 2.323(6) y
    Y1 O4 . 2.336(6) y
    Y2 O5 3 2.204(6) y
    Y2 O8 3 2.221(5) y
    Y2 O2 . 2.264(5) y
    Y2 O7 . 2.335(5) y
    Y2 O4 . 2.362(6) y
    Y2 O3 . 2.431(6) y
    Y2 O6 . 2.507(5) y
    O1 B1 . 1.404(12) y
    O2 B1 . 1.354(12) y
    O3 B1 . 1.408(12) y
    O4 B2 . 1.384(12) y
    O5 B2 . 1.371(12) y
    O6 B2 . 1.397(12) y
    O7 B3 . 1.374(11) y
    O8 B3 . 1.370(10) y
    O9 B3 . 1.370(12) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Rb1 O1 3_465 3_465 49.68(16) ?
    O2 Rb1 O7 3_465 . 116.58(16) ?
    O1 Rb1 O7 3_465 . 70.42(16) ?
    O2 Rb1 O9 3_465 . 138.84(15) ?
    O1 Rb1 O9 3_465 . 93.13(17) ?
    O7 Rb1 O9 . . 46.99(15) ?
    O2 Rb1 O5 3_465 4_565 78.31(18) ?
    O1 Rb1 O5 3_465 4_565 109.53(15) ?
    O7 Rb1 O5 . 4_565 149.90(16) ?
    O9 Rb1 O5 . 4_565 104.08(16) ?
    O2 Rb1 O4 3_465 4_565 95.79(17) ?
    O1 Rb1 O4 3_465 4_565 90.79(14) ?
    O7 Rb1 O4 . 4_565 104.78(16) ?
    O9 Rb1 O4 . 4_565 63.54(16) ?
    O5 Rb1 O4 4_565 4_565 45.70(16) ?
    O2 Rb1 O6 3_465 2 138.23(16) ?
    O1 Rb1 O6 3_465 2 153.51(16) ?
    O7 Rb1 O6 . 2 104.40(15) ?
    O9 Rb1 O6 . 2 67.40(15) ?
    O5 Rb1 O6 4_565 2 61.52(15) ?
    O4 Rb1 O6 4_565 2 64.87(15) ?
    O2 Rb1 B2 3_465 2 133.1(2) ?
    O1 Rb1 B2 3_465 2 177.1(2) ?
    O7 Rb1 B2 . 2 106.7(2) ?
    O9 Rb1 B2 . 2 84.4(2) ?
    O5 Rb1 B2 4_565 2 72.7(2) ?
    O4 Rb1 B2 4_565 2 89.5(2) ?
    O6 Rb1 B2 2 2 25.8(2) ?
    O2 Rb1 O4 3_465 2 107.88(16) ?
    O1 Rb1 O4 3_465 2 157.34(18) ?
    O7 Rb1 O4 . 2 128.24(15) ?
    O9 Rb1 O4 . 2 109.15(16) ?
    O5 Rb1 O4 4_565 2 61.90(15) ?
    O4 Rb1 O4 4_565 2 95.37(17) ?
    O6 Rb1 O4 2 2 44.02(15) ?
    O2 Rb2 O8 1_455 3_455 67.03(15) ?
    O2 Rb2 O9 1_455 . 164.07(17) ?
    O8 Rb2 O9 3_455 . 126.81(16) ?
    O2 Rb2 O4 1_455 4_565 111.76(16) ?
    O8 Rb2 O4 3_455 4_565 141.08(15) ?
    O9 Rb2 O4 . 4_565 63.61(16) ?
    O2 Rb2 O1 1_455 3_465 78.68(17) ?
    O8 Rb2 O1 3_455 3_465 129.43(16) ?
    O9 Rb2 O1 . 3_465 85.65(15) ?
    O4 Rb2 O1 4_565 3_465 85.26(14) ?
    B3 Rb2 O1 . 3_465 76.0(2) ?
    O2 Rb2 O8 1_455 . 138.01(16) ?
    O8 Rb2 O8 3_455 . 90.69(4) ?
    O9 Rb2 O8 . . 44.18(14) ?
    O4 Rb2 O8 4_565 . 107.74(15) ?
    B3 Rb2 O8 . . 24.67(18) ?
    O1 Rb2 O8 3_465 . 91.11(14) ?
    O2 Rb2 O6 1_455 3_455 83.74(16) ?
    O8 Rb2 O6 3_455 3_455 79.53(14) ?
    O9 Rb2 O6 . 3_455 90.97(15) ?
    O4 Rb2 O6 4_565 3_455 139.25(14) ?
    B3 Rb2 O6 . 3_455 65.5(2) ?
    O1 Rb2 O6 3_465 3_455 60.19(14) ?
    O8 Rb2 O6 . 3_455 56.56(13) ?
    O2 Rb2 O3 1_455 4_565 130.81(17) ?
    O8 Rb2 O3 3_455 4_565 96.17(15) ?
    O9 Rb2 O3 . 4_565 60.30(15) ?
    O4 Rb2 O3 4_565 4_565 53.58(15) ?
    B3 Rb2 O3 . 4_565 82.1(2) ?
    O1 Rb2 O3 3_465 4_565 134.30(15) ?
    O8 Rb2 O3 . 4_565 84.69(14) ?
    O6 Rb2 O3 3_455 4_565 140.70(14) ?
    O2 Rb2 O5 1_455 2_455 71.81(16) ?
    O8 Rb2 O5 3_455 2_455 87.11(14) ?
    O9 Rb2 O5 . 2_455 113.67(15) ?
    O4 Rb2 O5 4_565 2_455 58.09(15) ?
    B3 Rb2 O5 . 2_455 139.3(2) ?
    O1 Rb2 O5 3_465 2_455 116.74(14) ?
    O8 Rb2 O5 . 2_455 145.15(14) ?
    O6 Rb2 O5 3_455 2_455 155.23(14) ?
    O3 Rb2 O5 4_565 2_455 61.05(14) ?
    O5 Rb3 O8 2 3 105.38(17) ?
    O5 Rb3 O3 2 2_545 147.24(18) ?
    O8 Rb3 O3 3 2_545 104.39(16) ?
    O5 Rb3 O1 2 2_545 105.59(18) ?
    O8 Rb3 O1 3 2_545 146.38(16) ?
    O3 Rb3 O1 2_545 2_545 50.70(16) ?
    O5 Rb3 O9 2 . 103.52(17) ?
    O8 Rb3 O9 3 . 95.47(16) ?
    O3 Rb3 O9 2_545 . 86.88(16) ?
    O1 Rb3 O9 2_545 . 64.71(17) ?
    O5 Rb3 O9 2 3 129.04(17) ?
    O8 Rb3 O9 3 3 47.88(15) ?
    O3 Rb3 O9 2_545 3 65.96(16) ?
    O1 Rb3 O9 2_545 3 116.57(16) ?
    O9 Rb3 O9 . 3 119.27(16) ?
    O5 Rb3 O6 2 2 47.53(17) ?
    O8 Rb3 O6 3 2 134.15(16) ?
    O3 Rb3 O6 2_545 2 115.00(18) ?
    O1 Rb3 O6 2_545 2 64.32(15) ?
    O9 Rb3 O6 . 2 65.49(16) ?
    O9 Rb3 O6 3 2 175.21(16) ?
    B1 Rb3 O6 4_665 2 100.7(2) ?
    O5 Rb3 O2 2 4_665 64.14(15) ?
    O8 Rb3 O2 3 4_665 128.74(14) ?
    O3 Rb3 O2 2_545 4_665 86.54(16) ?
    O1 Rb3 O2 2_545 4_665 77.39(15) ?
    O9 Rb3 O2 . 4_665 135.51(15) ?
    O9 Rb3 O2 3 4_665 97.63(15) ?
    B1 Rb3 O2 4_665 4_665 24.2(2) ?
    O6 Rb3 O2 2 4_665 77.87(15) ?
    O9 Y1 O1 4_564 3_465 92.7(2) ?
    O9 Y1 O6 4_564 3_455 99.2(2) ?
    O1 Y1 O6 3_465 3_455 93.4(2) ?
    O9 Y1 O7 4_564 . 162.78(19) ?
    O1 Y1 O7 3_465 . 97.3(2) ?
    O6 Y1 O7 3_455 . 94.1(2) ?
    O9 Y1 O3 4_564 . 90.5(2) ?
    O1 Y1 O3 3_465 . 96.9(2) ?
    O6 Y1 O3 3_455 . 165.5(2) ?
    O7 Y1 O3 . . 74.5(2) ?
    O9 Y1 O4 4_564 . 91.2(2) ?
    O1 Y1 O4 3_465 . 172.2(2) ?
    O6 Y1 O4 3_455 . 92.6(2) ?
    O7 Y1 O4 . . 77.3(2) ?
    O3 Y1 O4 . . 76.3(2) ?
    O5 Y2 O8 3 3 103.3(2) ?
    O5 Y2 O2 3 . 91.5(2) ?
    O8 Y2 O2 3 . 88.4(2) ?
    O5 Y2 O7 3 . 161.9(2) ?
    O8 Y2 O7 3 . 94.40(19) ?
    O2 Y2 O7 . . 92.8(2) ?
    O5 Y2 O4 3 . 88.4(2) ?
    O8 Y2 O4 3 . 136.6(2) ?
    O2 Y2 O4 . . 133.6(2) ?
    O7 Y2 O4 . . 75.9(2) ?
    O5 Y2 O3 3 . 95.5(2) ?
    O8 Y2 O3 3 . 143.7(2) ?
    O2 Y2 O3 . . 60.0(2) ?
    O7 Y2 O3 . . 71.7(2) ?
    O4 Y2 O3 . . 73.8(2) ?
    O5 Y2 O6 3 . 83.4(2) ?
    O8 Y2 O6 3 . 81.8(2) ?
    O2 Y2 O6 . . 167.63(19) ?
    O7 Y2 O6 . . 95.5(2) ?
    O4 Y2 O6 . . 57.8(2) ?
    O3 Y2 O6 . . 131.6(2) ?
    O2 B1 O1 . . 122.5(9) y
    O2 B1 O3 . . 116.7(8) y
    O1 B1 O3 . . 120.8(9) y
    O5 B2 O4 . . 120.0(9) y
    O5 B2 O6 . . 124.1(9) y
    O4 B2 O6 . . 115.8(9) y
    O8 B3 O9 . . 120.6(8) y
    O8 B3 O7 . . 119.1(9) y
    O9 B3 O7 . . 120.3(8) y
data_global
_journal_date_recd_electronic     2007-08-27
_journal_date_accepted     2007-10-29
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2007
_journal_volume     63
_journal_issue     12
_journal_page_first     i112
_journal_page_last     i114
_journal_paper_category     FI
_journal_coeditor_code     FA3116
_publ_contact_author_name     'R.K. Li'
_publ_contact_author_address
;
Beijing Center for Crystal Research and Development,
Technical Institute of Physics and Chemistry,
Chinese Academy of Sciences,
P.O.Box 2711
Beijing 100080, China
;
_publ_contact_author_email     'rkli@cl.cryo.ac.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Rb₃Y₂(BO₃)₃ with a noncentrosymmetric structure
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Gao, J. H.' .
;
Beijing Center for Crystal Research and Development,
Technical Institute of Physics and Chemistry,
Chinese Academy of Sciences,
PO Box 2711
Beijing 100080, People's Republic of China
;
    'Li, R. K.' .
;
Beijing Center for Crystal Research and Development,
Technical Institute of Physics and Chemistry,
Chinese Academy of Sciences,
PO Box 2711
Beijing 100080, People's Republic of China
;
_publ_section_synopsis
;
The title compound contains zigzag-like chains of corner-sharing [Y₂O₁₀]
dimers and BO₃ triangles, which complete a three-dimensional framework. The
Rb⁺ ions are located in the channels.
;
