#------------------------------------------------------------------------------
#$Date: 2021-05-18 12:01:42 +0300 (Tue, 18 May 2021) $
#$Revision: 265300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562653.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_1562653
loop_
_publ_author_name
'Yang, Dingfeng'
'Cong, Rihong'
'Gao, Wenliang'
'Yang, Tao'
_publ_section_title
;
 Boric acid flux synthesis, structure and magnetic property of
 MB12O14(OH)10 (M=Mn, Fe, Zn)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2013.02.017
_journal_volume                  201
_journal_year                    2013
_chemical_formula_sum            'B12 H10 Mn O24'
_chemical_formula_weight         578.67
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.687(3)
_cell_length_b                   8.6115(19)
_cell_length_c                   8.7699(19)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.98
_cell_volume                     861.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6334
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8264
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_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)+(0.0290P)²+0.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                1442
_reflns_number_total             1601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-201-29.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'B12 H10 Mn1 O24'
_cod_database_code               1562653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.01129(12) Uani 1 2 d S . .
B1 B 0.21461(17) 0.0459(2) 0.3592(2) 0.0120(4) Uani 1 1 d . . .
B2 B 0.1506(2) -0.0952(3) 0.1081(3) 0.0198(5) Uani 1 1 d . . .
B3 B 0.02690(18) -0.0899(3) 0.2913(2) 0.0179(4) Uani 1 1 d . . .
B4 B 0.35110(16) 0.2991(2) 0.4385(2) 0.0089(4) Uani 1 1 d . . .
B5 B 0.47505(16) 0.2514(2) 0.2451(2) 0.0097(4) Uani 1 1 d . . .
B6 B 0.58367(16) 0.0172(2) 0.2022(2) 0.0091(4) Uani 1 1 d . . .
O1 O 0.22304(11) 0.01016(14) 0.19731(15) 0.0150(3) Uani 1 1 d . . .
O2 O 0.05190(12) -0.14618(18) 0.15513(16) 0.0276(4) Uani 1 1 d . . .
O3 O 0.10005(10) 0.00883(14) 0.38679(14) 0.0138(3) Uani 1 1 d . . .
O4 O 0.23343(10) 0.21995(14) 0.37987(14) 0.0115(3) Uani 1 1 d . . .
O5 O 0.17277(14) -0.15224(18) -0.02717(17) 0.0339(4) Uani 1 1 d . . .
H5 H 0.2237 -0.0996 -0.0536 0.051 Uiso 1 1 calc R . .
O6 O -0.07732(11) -0.13407(18) 0.32507(15) 0.0245(3) Uani 1 1 d . . .
H6 H -0.0838 -0.0946 0.4079 0.037 Uiso 1 1 calc R . .
O7 O 0.36832(10) 0.29858(14) 0.61270(13) 0.0102(3) Uani 1 1 d . . .
O8 O 0.34112(10) 0.45758(13) 0.38306(14) 0.0109(3) Uani 1 1 d . . .
O9 O 0.44289(10) 0.21300(13) 0.39182(13) 0.0089(3) Uani 1 1 d . . .
O10 O 0.48640(10) 0.08091(13) 0.73117(13) 0.0095(3) Uani 1 1 d . . .
O11 O 0.69303(11) 0.02993(15) 0.52808(15) 0.0152(3) Uani 1 1 d . . .
O12 O 0.57706(10) 0.17340(13) 0.21978(13) 0.0106(3) Uani 1 1 d . . .
H4 H 0.188(2) 0.271(3) 0.311(3) 0.052(9) Uiso 1 1 d . . .
H11 H 0.716(2) 0.113(3) 0.505(3) 0.045(8) Uiso 1 1 d . . .
H7 H 0.323(2) 0.365(3) 0.640(3) 0.034(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 '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
O9 Mn1 O9 180.0 3_656 .
O9 Mn1 O10 86.51(4) 3_656 .
O9 Mn1 O10 93.49(4) . .
O9 Mn1 O10 93.49(4) 3_656 3_656
O9 Mn1 O10 86.51(4) . 3_656
O10 Mn1 O10 180.0 . 3_656
O9 Mn1 O11 80.59(5) 3_656 .
O9 Mn1 O11 99.41(5) . .
O10 Mn1 O11 97.79(5) . .
O10 Mn1 O11 82.21(5) 3_656 .
O9 Mn1 O11 99.41(5) 3_656 3_656
O9 Mn1 O11 80.59(5) . 3_656
O10 Mn1 O11 82.21(5) . 3_656
O10 Mn1 O11 97.79(5) 3_656 3_656
O11 Mn1 O11 180.0 . 3_656
O3 B1 O11 111.47(15) . 3_656
O3 B1 O1 111.78(14) . .
O11 B1 O1 111.51(15) 3_656 .
O3 B1 O4 108.24(14) . .
O11 B1 O4 107.17(14) 3_656 .
O1 B1 O4 106.37(14) . .
O5 B2 O1 121.93(18) . .
O5 B2 O2 118.38(17) . .
O1 B2 O2 119.69(17) . .
O3 B3 O6 120.76(17) . .
O3 B3 O2 122.13(17) . .
O6 B3 O2 117.08(17) . .
O9 B4 O8 113.79(14) . .
O9 B4 O7 110.22(13) . .
O8 B4 O7 109.23(14) . .
O9 B4 O4 110.43(14) . .
O8 B4 O4 107.95(13) . .
O7 B4 O4 104.82(13) . .
O12 B5 O9 114.48(14) . .
O12 B5 O10 111.06(14) . 4_565
O9 B5 O10 110.18(14) . 4_565
O12 B5 O7 108.24(13) . 4_565
O9 B5 O7 106.02(13) . 4_565
O10 B5 O7 106.40(13) 4_565 4_565
O12 B6 O8 119.45(16) . 2_645
O12 B6 O10 120.11(16) . 3_656
O8 B6 O10 120.44(15) 2_645 3_656
B2 O1 B1 121.83(15) . .
B3 O2 B2 119.69(16) . .
B3 O3 B1 121.11(15) . .
B1 O4 B4 125.38(13) . .
B1 O4 H4 112(2) . .
B4 O4 H4 113(2) . .
B2 O5 H5 109.5 . .
B3 O6 H6 109.5 . .
B4 O7 B5 131.73(13) . 4_566
B4 O7 H7 109.3(16) . .
B5 O7 H7 115.0(16) 4_566 .
B6 O8 B4 121.51(14) 2_655 .
B4 O9 B5 119.13(13) . .
B4 O9 Mn1 120.36(10) . .
B5 O9 Mn1 118.65(10) . .
B6 O10 B5 119.65(13) 3_656 4_566
B6 O10 Mn1 111.34(10) 3_656 .
B5 O10 Mn1 114.85(10) 4_566 .
B1 O11 Mn1 127.50(11) 3_656 .
B1 O11 H11 109.5(19) 3_656 .
Mn1 O11 H11 117.1(19) . .
B6 O12 B5 123.64(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O9 2.1063(12) 3_656
Mn1 O9 2.1063(12) .
Mn1 O10 2.1817(12) .
Mn1 O10 2.1817(12) 3_656
Mn1 O11 2.2307(14) .
Mn1 O11 2.2307(14) 3_656
B1 O3 1.447(2) .
B1 O11 1.452(2) 3_656
B1 O1 1.477(2) .
B1 O4 1.520(2) .
B2 O5 1.359(3) .
B2 O1 1.366(3) .
B2 O2 1.379(3) .
B3 O3 1.358(2) .
B3 O6 1.368(2) .
B3 O2 1.377(3) .
B4 O9 1.434(2) .
B4 O8 1.445(2) .
B4 O7 1.497(2) .
B4 O4 1.521(2) .
B5 O12 1.427(2) .
B5 O9 1.455(2) .
B5 O10 1.457(2) 4_565
B5 O7 1.569(2) 4_565
B6 O12 1.358(2) .
B6 O8 1.371(2) 2_645
B6 O10 1.390(2) 3_656
O4 H4 0.84(3) .
O5 H5 0.8200 .
O6 H6 0.8200 .
O7 B5 1.569(2) 4_566
O7 H7 0.85(3) .
O8 B6 1.371(2) 2_655
O10 B6 1.390(2) 3_656
O10 B5 1.457(2) 4_566
O11 B1 1.452(2) 3_656
O11 H11 0.80(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 B2 O1 B1 -166.15(18) . . . .
O2 B2 O1 B1 13.8(3) . . . .
O3 B1 O1 B2 -22.7(2) . . . .
O11 B1 O1 B2 102.8(2) 3_656 . . .
O4 B1 O1 B2 -140.65(17) . . . .
O3 B3 O2 B2 -3.8(3) . . . .
O6 B3 O2 B2 174.43(18) . . . .
O5 B2 O2 B3 -179.69(19) . . . .
O1 B2 O2 B3 0.3(3) . . . .
O6 B3 O3 B1 174.71(17) . . . .
O2 B3 O3 B1 -7.2(3) . . . .
O11 B1 O3 B3 -106.46(19) 3_656 . . .
O1 B1 O3 B3 19.1(2) . . . .
O4 B1 O3 B3 135.92(16) . . . .
O3 B1 O4 B4 148.87(14) . . . .
O11 B1 O4 B4 28.5(2) 3_656 . . .
O1 B1 O4 B4 -90.86(18) . . . .
O9 B4 O4 B1 32.0(2) . . . .
O8 B4 O4 B1 156.97(14) . . . .
O7 B4 O4 B1 -86.69(18) . . . .
O9 B4 O7 B5 12.1(2) . . . 4_566
O8 B4 O7 B5 -113.62(17) . . . 4_566
O4 B4 O7 B5 130.92(16) . . . 4_566
O9 B4 O8 B6 -1.8(2) . . . 2_655
O7 B4 O8 B6 121.87(16) . . . 2_655
O4 B4 O8 B6 -124.70(15) . . . 2_655
O8 B4 O9 B5 -30.1(2) . . . .
O7 B4 O9 B5 -153.22(13) . . . .
O4 B4 O9 B5 91.44(17) . . . .
O8 B4 O9 Mn1 165.63(10) . . . .
O7 B4 O9 Mn1 42.55(17) . . . .
O4 B4 O9 Mn1 -72.80(15) . . . .
O12 B5 O9 B4 172.08(14) . . . .
O10 B5 O9 B4 46.06(19) 4_565 . . .
O7 B5 O9 B4 -68.68(17) 4_565 . . .
O12 B5 O9 Mn1 -23.41(18) . . . .
O10 B5 O9 Mn1 -149.44(10) 4_565 . . .
O7 B5 O9 Mn1 95.83(12) 4_565 . . .
O9 Mn1 O9 B4 -145(100) 3_656 . . .
O10 Mn1 O9 B4 -38.93(12) . . . .
O10 Mn1 O9 B4 141.07(12) 3_656 . . .
O11 Mn1 O9 B4 -137.43(11) . . . .
O11 Mn1 O9 B4 42.57(11) 3_656 . . .
O9 Mn1 O9 B5 51(100) 3_656 . . .
O10 Mn1 O9 B5 156.76(11) . . . .
O10 Mn1 O9 B5 -23.24(11) 3_656 . . .
O11 Mn1 O9 B5 58.26(11) . . . .
O11 Mn1 O9 B5 -121.74(11) 3_656 . . .
O9 Mn1 O10 B6 -54.61(11) 3_656 . . 3_656
O9 Mn1 O10 B6 125.39(11) . . . 3_656
O10 Mn1 O10 B6 139(100) 3_656 . . 3_656
O11 Mn1 O10 B6 -134.60(11) . . . 3_656
O11 Mn1 O10 B6 45.40(11) 3_656 . . 3_656
O9 Mn1 O10 B5 165.37(11) 3_656 . . 4_566
O9 Mn1 O10 B5 -14.63(11) . . . 4_566
O10 Mn1 O10 B5 -1(100) 3_656 . . 4_566
O11 Mn1 O10 B5 85.38(11) . . . 4_566
O11 Mn1 O10 B5 -94.62(11) 3_656 . . 4_566
O9 Mn1 O11 B1 -23.94(14) 3_656 . . 3_656
O9 Mn1 O11 B1 156.06(14) . . . 3_656
O10 Mn1 O11 B1 61.19(14) . . . 3_656
O10 Mn1 O11 B1 -118.81(14) 3_656 . . 3_656
O11 Mn1 O11 B1 167(100) 3_656 . . 3_656
O8 B6 O12 B5 152.72(15) 2_645 . . .
O10 B6 O12 B5 -26.5(2) 3_656 . . .
O9 B5 O12 B6 64.8(2) . . . .
O10 B5 O12 B6 -169.67(14) 4_565 . . .
O7 B5 O12 B6 -53.2(2) 4_565 . . .
