#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014187
loop_
_publ_author_name
'Sabine Schmid'
'Wolfgang Schnick'
_publ_section_title
;
 Rubidium metaborate, Rb₃B₃O₆
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270104010066
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb3 B3 O6'
_chemical_formula_moiety         'Rb3 B3 O6'
_chemical_formula_sum            'B3 O6 Rb3'
_chemical_formula_weight         384.85
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.1572(19)
_cell_length_b                   13.1572(19)
_cell_length_c                   7.7434(15)
_cell_measurement_reflns_used    8606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.250
_cell_measurement_theta_min      3.134
_cell_volume                     1160.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
PLATON (Spek, 2003) and WinGX (Farrugia, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5001
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.873
_exptl_absorpt_correction_T_max  0.1538
_exptl_absorpt_correction_T_min  0.0557
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  X-SHAPE  (Stoe & Cie, 1999),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.399
_refine_ls_extinction_coef       0.00105(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0139P)²+8.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                226
_reflns_number_total             231
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz1042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -R32"c
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               2014187
_cod_database_fobs_code          2014187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_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
_atom_site_type_symbol
Rb1 0.43824(3) 0.0000 0.2500 0.0190(3) Uani d S 1 . . Rb
O1 0.2091(2) 0.0000 0.2500 0.0185(8) Uani d S 1 . . O
O2 0.1046(2) 0.1046(2) 0.2500 0.0198(8) Uani d S 1 . . O
B1 0.1092(4) 0.0000 0.2500 0.0171(12) Uani d S 1 . . B
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 0.006 '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'
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
O1 Rb1 O1 26 33_545 82.39(10)
O1 Rb1 O2 26 25 48.35(6)
O1 Rb1 O2 33_545 25 126.89(7)
O1 Rb1 O2 26 33_545 126.89(7)
O1 Rb1 O2 33_545 33_545 48.35(6)
O2 Rb1 O2 25 33_545 175.10(6)
O1 Rb1 O1 26 14_544 89.37(2)
O1 Rb1 O1 33_545 14_544 107.09(9)
O2 Rb1 O1 25 14_544 92.81(5)
O2 Rb1 O1 33_545 14_544 88.11(5)
O1 Rb1 O1 26 9 107.09(9)
O1 Rb1 O1 33_545 9 89.37(2)
O2 Rb1 O1 25 9 88.11(5)
O2 Rb1 O1 33_545 9 92.81(5)
O1 Rb1 O1 14_544 9 158.34(7)
O1 Rb1 O1 26 . 138.81(5)
O1 Rb1 O1 33_545 . 138.81(5)
O2 Rb1 O1 25 . 92.45(3)
O2 Rb1 O1 33_545 . 92.45(3)
O1 Rb1 O1 14_544 . 79.17(3)
O1 Rb1 O1 9 . 79.17(3)
O1 Rb1 B1 26 26 23.88(11)
O1 Rb1 B1 33_545 26 101.80(9)
O2 Rb1 B1 25 26 25.70(8)
O2 Rb1 B1 33_545 26 149.40(9)
O1 Rb1 B1 14_544 26 96.76(4)
O1 Rb1 B1 9 26 93.41(8)
O1 Rb1 B1 . 26 118.14(8)
O1 Rb1 B1 26 33_545 101.80(9)
O1 Rb1 B1 33_545 33_545 23.88(11)
O2 Rb1 B1 25 33_545 149.40(9)
O2 Rb1 B1 33_545 33_545 25.70(8)
O1 Rb1 B1 14_544 33_545 93.41(8)
O1 Rb1 B1 9 33_545 96.77(4)
O1 Rb1 B1 . 33_545 118.15(8)
B1 Rb1 B1 26 33_545 123.71(16)
O1 Rb1 Rb1 26 14_544 87.24(4)
O1 Rb1 Rb1 33_545 14_544 159.027(14)
O2 Rb1 Rb1 25 14_544 52.82(4)
O2 Rb1 Rb1 33_545 14_544 130.890(9)
O1 Rb1 Rb1 14_544 14_544 54.41(6)
O1 Rb1 Rb1 9 14_544 111.15(2)
O1 Rb1 Rb1 . 14_544 53.950(9)
B1 Rb1 Rb1 26 14_544 73.65(5)
B1 Rb1 Rb1 33_545 14_544 146.80(7)
O1 Rb1 Rb1 26 9 159.028(14)
O1 Rb1 Rb1 33_545 9 87.25(4)
O2 Rb1 Rb1 25 9 130.888(8)
O2 Rb1 Rb1 33_545 9 52.82(4)
O1 Rb1 Rb1 14_544 9 111.15(2)
O1 Rb1 Rb1 9 9 54.41(6)
O1 Rb1 Rb1 . 9 53.949(9)
B1 Rb1 Rb1 26 9 146.80(7)
B1 Rb1 Rb1 33_545 9 73.65(5)
Rb1 Rb1 Rb1 14_544 9 107.899(18)
O1 Rb1 B1 26 9 87.34(8)
O1 Rb1 B1 33_545 9 90.42(4)
O2 Rb1 B1 25 9 71.60(6)
O2 Rb1 B1 33_545 9 108.26(6)
O1 Rb1 B1 14_544 9 161.60(6)
O1 Rb1 B1 9 9 20.10(9)
O1 Rb1 B1 . 9 91.49(4)
B1 Rb1 B1 26 9 73.56(12)
B1 Rb1 B1 33_545 9 104.98(8)
Rb1 Rb1 B1 14_544 9 107.32(2)
Rb1 Rb1 B1 9 9 74.50(7)
B1 O1 Rb1 . 27_445 92.59(6)
B1 O1 Rb1 . 32 92.59(6)
Rb1 O1 Rb1 27_445 32 174.82(12)
B1 O1 Rb1 . 9 108.36(6)
Rb1 O1 Rb1 27_445 9 90.63(2)
Rb1 O1 Rb1 32 9 87.74(2)
B1 O1 Rb1 . 14_544 108.36(6)
Rb1 O1 Rb1 27_445 14_544 87.74(2)
Rb1 O1 Rb1 32 14_544 90.63(2)
Rb1 O1 Rb1 9 14_544 143.28(11)
B1 O1 Rb1 . . 180.0
Rb1 O1 Rb1 27_445 . 87.41(6)
Rb1 O1 Rb1 32 . 87.41(6)
Rb1 O1 Rb1 9 . 71.64(6)
Rb1 O1 Rb1 14_544 . 71.64(6)
B1 O2 B1 . 2 124.3(5)
B1 O2 Rb1 . 32 90.54(19)
B1 O2 Rb1 2 32 137.35(18)
B1 O2 Rb1 . 25 137.35(18)
B1 O2 Rb1 2 25 90.54(19)
Rb1 O2 Rb1 32 25 74.36(8)
O1 B1 O2 . 3 122.1(2)
O1 B1 O2 . . 122.1(2)
O2 B1 O2 3 . 115.7(5)
O1 B1 Rb1 . 27_445 63.53(9)
O2 B1 Rb1 3 27_445 63.76(14)
O2 B1 Rb1 . 27_445 156.38(6)
O1 B1 Rb1 . 32 63.53(9)
O2 B1 Rb1 3 32 156.38(6)
O2 B1 Rb1 . 32 63.76(14)
Rb1 B1 Rb1 27_445 32 127.06(18)
O1 B1 Rb1 . 9 51.55(7)
O2 B1 Rb1 3 9 92.98(12)
O2 B1 Rb1 . 9 127.55(9)
Rb1 B1 Rb1 27_445 9 75.02(8)
Rb1 B1 Rb1 32 9 72.79(7)
O1 B1 Rb1 . 14_544 51.54(7)
O2 B1 Rb1 3 14_544 127.55(9)
O2 B1 Rb1 . 14_544 92.98(12)
Rb1 B1 Rb1 27_445 14_544 72.79(7)
Rb1 B1 Rb1 32 14_544 75.02(8)
Rb1 B1 Rb1 9 14_544 103.09(14)
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 O1 26 2.9082(16) ?
Rb1 O1 33_545 2.908(3) ?
Rb1 O2 25 2.911(3) ?
Rb1 O2 33_545 2.911(2) ?
Rb1 O1 14_544 2.9971(11) ?
Rb1 O1 9 2.9971(11) ?
Rb1 O1 . 3.014(3) ?
Rb1 B1 26 3.245(2) ?
Rb1 B1 33_545 3.245(5) ?
Rb1 Rb1 14_544 3.5182(7) ?
Rb1 Rb1 9 3.5183(7) ?
Rb1 B1 9 3.632(3) ?
O1 B1 . 1.315(6) ?
O1 Rb1 27_445 2.9081(5) ?
O1 Rb1 32 2.9081(5) ?
O1 Rb1 9 2.9970(11) ?
O1 Rb1 14_544 2.9971(11) ?
O2 B1 . 1.407(3) ?
O2 B1 2 1.407(3) ?
O2 Rb1 32 2.911(2) ?
O2 Rb1 25 2.911(2) ?
B1 O2 3 1.407(3) ?
B1 Rb1 27_445 3.245(2) ?
B1 Rb1 32 3.245(2) ?
B1 Rb1 9 3.632(3) ?
B1 Rb1 14_544 3.632(3) ?
