#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338049
loop_
_publ_author_name
'Huang, Chao'
'Zhang, Jian-Han'
'Hu, Chun-Li'
'Xu, Xiang'
'Kong, Fang'
'Mao, Jiang-Gao'
_publ_section_title
;
 KSbB2O6 and BaSb2B4O12: Novel Boroantimonates with 3D Anionic
 Architectures Composed of 1D Chains of SbO6 Octahedra and B2O5 Groups.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3847
_journal_paper_doi               10.1021/ic5001842
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B4 Ba O12 Sb2'
_chemical_formula_weight         616.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.772(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9818(14)
_cell_length_b                   11.8452(19)
_cell_length_c                   11.089(3)
_cell_measurement_temperature    293(2)
_cell_volume                     894.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD diffractometer'
_diffrn_measurement_method       'narrow frame method'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2850
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    10.424
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+7.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                818
_reflns_number_total             845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001842_si_001.cif
_cod_data_source_block           BaSb2B4O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338048--4338049.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.5000 0.53388(3) 0.2500 0.01370(14) Uani 1 2 d S
Sb1 Sb 0.5000 0.19308(3) 0.2500 0.00492(14) Uani 1 2 d S
Sb2 Sb 0.2500 0.2500 0.5000 0.00542(14) Uani 1 2 d S
B1 B 0.1175(8) 0.4741(4) 0.3921(5) 0.0073(12) Uani 1 1 d .
B2 B -0.1481(8) 0.3284(4) 0.3801(5) 0.0071(11) Uani 1 1 d .
O1 O 0.3060(5) 0.1836(3) 0.3504(3) 0.0099(7) Uani 1 1 d .
O2 O 0.2752(5) 0.4055(3) 0.4388(3) 0.0098(7) Uani 1 1 d .
O3 O 0.1624(5) 0.5780(3) 0.3552(3) 0.0088(7) Uani 1 1 d .
O4 O -0.0777(5) 0.4388(3) 0.3772(3) 0.0099(8) Uani 1 1 d .
O5 O -0.0268(5) 0.2384(3) 0.4130(3) 0.0099(8) Uani 1 1 d .
O6 O -0.3487(5) 0.3188(3) 0.3431(3) 0.0082(7) Uani 1 1 d .
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ba1 O1 101.73(14) 3 4
O1 Ba1 O6 153.19(9) 3 2
O1 Ba1 O6 103.37(10) 4 2
O1 Ba1 O6 103.37(10) 3 1_655
O1 Ba1 O6 153.19(9) 4 1_655
O6 Ba1 O6 54.22(13) 2 1_655
O1 Ba1 O3 55.32(10) 3 2_655
O1 Ba1 O3 109.95(10) 4 2_655
O6 Ba1 O3 106.48(10) 2 2_655
O6 Ba1 O3 92.16(10) 1_655 2_655
O1 Ba1 O3 109.95(10) 3 .
O1 Ba1 O3 55.32(10) 4 .
O6 Ba1 O3 92.16(10) 2 .
O6 Ba1 O3 106.48(10) 1_655 .
O3 Ba1 O3 159.21(13) 2_655 .
O1 Ba1 O5 53.51(10) 3 3
O1 Ba1 O5 65.97(10) 4 3
O6 Ba1 O5 148.65(9) 2 3
O6 Ba1 O5 123.98(10) 1_655 3
O3 Ba1 O5 104.87(9) 2_655 3
O3 Ba1 O5 57.11(9) . 3
O1 Ba1 O5 65.97(10) 3 4
O1 Ba1 O5 53.51(10) 4 4
O6 Ba1 O5 123.98(10) 2 4
O6 Ba1 O5 148.65(9) 1_655 4
O3 Ba1 O5 57.11(9) 2_655 4
O3 Ba1 O5 104.87(9) . 4
O5 Ba1 O5 74.94(14) 3 4
O1 Ba1 O4 161.50(9) 3 2
O1 Ba1 O4 59.92(9) 4 2
O6 Ba1 O4 44.97(8) 2 2
O6 Ba1 O4 94.41(9) 1_655 2
O3 Ba1 O4 129.95(9) 2_655 2
O3 Ba1 O4 59.05(9) . 2
O5 Ba1 O4 111.80(9) 3 2
O5 Ba1 O4 101.00(9) 4 2
O1 Ba1 O4 59.92(9) 3 1_655
O1 Ba1 O4 161.50(9) 4 1_655
O6 Ba1 O4 94.41(9) 2 1_655
O6 Ba1 O4 44.97(8) 1_655 1_655
O3 Ba1 O4 59.05(9) 2_655 1_655
O3 Ba1 O4 129.95(9) . 1_655
O5 Ba1 O4 101.00(9) 3 1_655
O5 Ba1 O4 111.80(9) 4 1_655
O4 Ba1 O4 138.51(12) 2 1_655
O1 Ba1 O2 96.72(9) 3 2_655
O1 Ba1 O2 118.18(10) 4 2_655
O6 Ba1 O2 62.91(9) 2 2_655
O6 Ba1 O2 67.94(10) 1_655 2_655
O3 Ba1 O2 43.58(8) 2_655 2_655
O3 Ba1 O2 153.24(9) . 2_655
O5 Ba1 O2 148.44(9) 3 2_655
O5 Ba1 O2 83.62(9) 4 2_655
O4 Ba1 O2 94.65(9) 2 2_655
O4 Ba1 O2 65.69(9) 1_655 2_655
O1 Ba1 O2 118.18(10) 3 .
O1 Ba1 O2 96.72(9) 4 .
O6 Ba1 O2 67.94(10) 2 .
O6 Ba1 O2 62.91(9) 1_655 .
O3 Ba1 O2 153.24(9) 2_655 .
O3 Ba1 O2 43.58(8) . .
O5 Ba1 O2 83.62(9) 3 .
O5 Ba1 O2 148.44(9) 4 .
O4 Ba1 O2 65.69(9) 2 .
O4 Ba1 O2 94.65(9) 1_655 .
O2 Ba1 O2 124.35(12) 2_655 .
O1 Sb1 O1 173.37(19) . 2_655
O1 Sb1 O3 85.21(14) . 4_545
O1 Sb1 O3 90.22(14) 2_655 4_545
O1 Sb1 O3 90.22(14) . 3_545
O1 Sb1 O3 85.21(14) 2_655 3_545
O3 Sb1 O3 92.99(19) 4_545 3_545
O1 Sb1 O6 95.98(14) . 1_655
O1 Sb1 O6 89.02(15) 2_655 1_655
O3 Sb1 O6 174.55(14) 4_545 1_655
O3 Sb1 O6 92.32(13) 3_545 1_655
O1 Sb1 O6 89.02(15) . 2
O1 Sb1 O6 95.98(14) 2_655 2
O3 Sb1 O6 92.32(13) 4_545 2
O3 Sb1 O6 174.55(14) 3_545 2
O6 Sb1 O6 82.40(19) 1_655 2
O1 Sb1 Ba1 41.02(10) . 3_445
O1 Sb1 Ba1 134.38(10) 2_655 3_445
O3 Sb1 Ba1 44.23(10) 4_545 3_445
O3 Sb1 Ba1 93.56(10) 3_545 3_445
O6 Sb1 Ba1 136.53(10) 1_655 3_445
O6 Sb1 Ba1 89.40(10) 2 3_445
O1 Sb1 Ba1 134.38(10) . 3_545
O1 Sb1 Ba1 41.02(10) 2_655 3_545
O3 Sb1 Ba1 93.56(9) 4_545 3_545
O3 Sb1 Ba1 44.23(10) 3_545 3_545
O6 Sb1 Ba1 89.40(10) 1_655 3_545
O6 Sb1 Ba1 136.53(10) 2 3_545
Ba1 Sb1 Ba1 123.244(18) 3_445 3_545
O1 Sb1 Ba1 93.32(9) . .
O1 Sb1 Ba1 93.32(9) 2_655 .
O3 Sb1 Ba1 133.50(10) 4_545 .
O3 Sb1 Ba1 133.50(10) 3_545 .
O6 Sb1 Ba1 41.20(9) 1_655 .
O6 Sb1 Ba1 41.20(9) 2 .
Ba1 Sb1 Ba1 118.378(9) 3_445 .
Ba1 Sb1 Ba1 118.378(9) 3_545 .
O1 Sb2 O1 180.000(1) . 7_556
O1 Sb2 O5 85.09(15) . .
O1 Sb2 O5 94.91(15) 7_556 .
O1 Sb2 O5 94.91(15) . 7_556
O1 Sb2 O5 85.09(15) 7_556 7_556
O5 Sb2 O5 180.0 . 7_556
O1 Sb2 O2 88.07(15) . 7_556
O1 Sb2 O2 91.93(15) 7_556 7_556
O5 Sb2 O2 87.22(13) . 7_556
O5 Sb2 O2 92.78(13) 7_556 7_556
O1 Sb2 O2 91.93(15) . .
O1 Sb2 O2 88.07(15) 7_556 .
O5 Sb2 O2 92.78(13) . .
O5 Sb2 O2 87.22(13) 7_556 .
O2 Sb2 O2 180.00(7) 7_556 .
O1 Sb2 Ba1 43.29(10) . 3_445
O1 Sb2 Ba1 136.71(10) 7_556 3_445
O5 Sb2 Ba1 50.70(10) . 3_445
O5 Sb2 Ba1 129.30(10) 7_556 3_445
O2 Sb2 Ba1 64.75(10) 7_556 3_445
O2 Sb2 Ba1 115.25(10) . 3_445
O1 Sb2 Ba1 136.71(10) . 5_666
O1 Sb2 Ba1 43.29(10) 7_556 5_666
O5 Sb2 Ba1 129.30(10) . 5_666
O5 Sb2 Ba1 50.70(10) 7_556 5_666
O2 Sb2 Ba1 115.25(10) 7_556 5_666
O2 Sb2 Ba1 64.75(10) . 5_666
Ba1 Sb2 Ba1 180.0 3_445 5_666
O3 B1 O2 115.5(4) . .
O3 B1 O4 121.3(4) . .
O2 B1 O4 123.1(4) . .
O3 B1 Ba1 54.8(3) . .
O2 B1 Ba1 70.0(3) . .
O4 B1 Ba1 146.8(4) . .
O5 B2 O6 123.2(4) . .
O5 B2 O4 122.5(4) . .
O6 B2 O4 114.2(4) . .
Sb1 O1 Sb2 139.63(18) . .
Sb1 O1 Ba1 112.07(15) . 3_445
Sb2 O1 Ba1 108.27(14) . 3_445
B1 O2 Sb2 123.6(3) . .
B1 O2 Ba1 86.7(3) . .
Sb2 O2 Ba1 138.14(15) . .
B1 O3 Sb1 131.5(3) . 3_455
B1 O3 Ba1 102.7(3) . .
Sb1 O3 Ba1 107.33(14) 3_455 .
B2 O4 B1 127.9(4) . .
B2 O4 Ba1 92.6(3) . 1_455
B1 O4 Ba1 136.9(3) . 1_455
B2 O5 Sb2 124.3(3) . .
B2 O5 Ba1 125.4(3) . 3_445
Sb2 O5 Ba1 99.43(13) . 3_445
B2 O6 Sb1 127.5(3) . 1_455
B2 O6 Ba1 107.7(3) . 1_455
Sb1 O6 Ba1 111.69(14) 1_455 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.810(3) 3
Ba1 O1 2.810(3) 4
Ba1 O6 2.862(3) 2
Ba1 O6 2.862(3) 1_655
Ba1 O3 2.899(3) 2_655
Ba1 O3 2.899(3) .
Ba1 O5 3.053(3) 3
Ba1 O5 3.053(3) 4
Ba1 O4 3.180(3) 2
Ba1 O4 3.180(3) 1_655
Ba1 O2 3.258(3) 2_655
Ba1 O2 3.258(3) .
Sb1 O1 1.937(4) .
Sb1 O1 1.937(4) 2_655
Sb1 O3 1.979(3) 4_545
Sb1 O3 1.979(3) 3_545
Sb1 O6 1.980(3) 1_655
Sb1 O6 1.980(3) 2
Sb1 Ba1 3.9677(7) 3_445
Sb1 Ba1 3.9677(7) 3_545
Sb2 O1 1.952(4) .
Sb2 O1 1.952(4) 7_556
Sb2 O5 1.965(3) .
Sb2 O5 1.965(3) 7_556
Sb2 O2 1.984(3) 7_556
Sb2 O2 1.984(3) .
Sb2 Ba1 3.8918(6) 3_445
Sb2 Ba1 3.8918(6) 5_666
B1 O3 1.356(6) .
B1 O2 1.374(6) .
B1 O4 1.399(6) .
B2 O5 1.360(6) .
B2 O6 1.374(6) .
B2 O4 1.399(6) .
O1 Ba1 2.810(3) 3_445
O3 Sb1 1.979(3) 3_455
O4 Ba1 3.180(3) 1_455
O5 Ba1 3.053(3) 3_445
O6 Sb1 1.980(3) 1_455
O6 Ba1 2.862(3) 1_455
