#------------------------------------------------------------------------------
#$Date: 2016-08-20 04:35:34 +0300 (Sat, 20 Aug 2016) $
#$Revision: 185907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241822.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_2241822
loop_
_publ_author_name
'Maschmeyer, Elizabeth M.'
'Sanjeewa, Liurukara D.'
'Ranmohotti, Kulugammana G. S.'
_publ_section_title
;
 Crystal structure of BaMnB₂O₅ containing structurally isolated
 manganese oxide sheets
;
_journal_coeditor_code           WM5306
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1315
_journal_page_last               1320
_journal_paper_doi               10.1107/S2056989016013074
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Ba Mn B2 O5'
_chemical_formula_sum            'B2 Ba Mn O5'
_chemical_formula_weight         293.90
_chemical_name_systematic
;
Barium manganese(II) pyroborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2868(17)
_cell_length_b                   8.6570(17)
_cell_length_c                   6.5263(13)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.5736
_cell_measurement_theta_min      3.1243
_cell_volume                     467.60(16)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3807
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         3.406
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  12
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.989
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    4.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.982
_refine_ls_extinction_coef       0.0061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                777
_reflns_number_total             830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5306sup1.cif
_cod_data_source_block           I
_cod_database_code               2241822
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
Ba Ba1 0.14891(4) 0.07969(4) 0.22488(5) 0.00932(16) Uani d 1
Mn Mn1 0.53148(10) 0.18805(10) 0.02929(12) 0.0087(2) Uani d 1
B B1 0.1784(8) -0.2828(7) 0.1447(10) 0.0100(13) Uani d 1
B B2 0.2960(8) 0.4492(7) 0.1980(10) 0.0115(13) Uani d 1
O O1 0.3314(5) 0.3308(4) 0.0723(6) 0.0133(9) Uani d 1
O O2 0.3587(5) 0.0300(4) -0.1080(6) 0.0126(9) Uani d 1
O O3 0.3228(5) -0.2185(4) 0.2184(6) 0.0106(8) Uani d 1
O O4 0.0457(5) -0.2018(4) 0.0939(6) 0.0110(8) Uani d 1
O O5 -0.1725(5) 0.0536(4) 0.3763(6) 0.0109(8) Uani d 1
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Ba1 O1 . 4_566 131.36(11)
O4 Ba1 O4 . 3 86.77(11)
O1 Ba1 O4 4_566 3 141.16(11)
O4 Ba1 O4 . 2 124.37(5)
O1 Ba1 O4 4_566 2 76.50(12)
O4 Ba1 O4 3 2 74.51(8)
O4 Ba1 O5 . 3_556 85.98(11)
O1 Ba1 O5 4_566 3_556 49.87(11)
O4 Ba1 O5 3 3_556 148.29(11)
O4 Ba1 O5 2 3_556 84.37(11)
O4 Ba1 O1 . . 137.70(12)
O1 Ba1 O1 4_566 . 78.21(9)
O4 Ba1 O1 3 . 75.33(12)
O4 Ba1 O1 2 . 87.65(11)
O5 Ba1 O1 3_556 . 127.91(11)
O4 Ba1 O2 . . 79.67(11)
O1 Ba1 O2 4_566 . 109.48(11)
O4 Ba1 O2 3 . 80.88(11)
O4 Ba1 O2 2 . 143.59(11)
O5 Ba1 O2 3_556 . 127.79(11)
O1 Ba1 O2 . . 60.05(11)
O4 Ba1 O5 . . 75.88(11)
O1 Ba1 O5 4_566 . 102.48(11)
O4 Ba1 O5 3 . 77.04(12)
O4 Ba1 O5 2 . 49.20(11)
O5 Ba1 O5 3_556 . 71.25(13)
O1 Ba1 O5 . . 133.67(10)
O2 Ba1 O5 . . 147.72(11)
O4 Ba1 O3 . . 49.93(11)
O1 Ba1 O3 4_566 . 90.55(11)
O4 Ba1 O3 3 . 125.91(11)
O4 Ba1 O3 2 . 153.01(10)
O5 Ba1 O3 3_556 . 69.38(11)
O1 Ba1 O3 . . 113.11(11)
O2 Ba1 O3 . . 63.01(10)
O5 Ba1 O3 . . 113.20(11)
O3 Mn1 O1 3_655 . 121.48(15)
O3 Mn1 O2 3_655 . 99.07(15)
O1 Mn1 O2 . . 85.17(16)
O3 Mn1 O2 3_655 3_655 92.39(15)
O1 Mn1 O2 . 3_655 144.52(16)
O2 Mn1 O2 . 3_655 78.77(16)
O3 Mn1 O3 3_655 2_655 102.81(15)
O1 Mn1 O3 . 2_655 95.36(15)
O2 Mn1 O3 . 2_655 153.85(15)
O2 Mn1 O3 3_655 2_655 86.12(14)
O1 B2 O2 . 4_566 125.6(5)
O1 B2 O5 . 2 116.5(5)
O2 B2 O5 4_566 2 117.8(5)
B2 O1 Mn1 . . 136.3(4)
B2 O1 Ba1 . 4_565 99.1(3)
Mn1 O1 Ba1 . 4_565 117.24(16)
B2 O1 Ba1 . . 103.3(3)
Mn1 O1 Ba1 . . 91.97(13)
Ba1 O1 Ba1 4_565 . 102.80(13)
B2 O2 Mn1 4_565 . 121.5(4)
B2 O2 Mn1 4_565 3_655 118.6(4)
Mn1 O2 Mn1 . 3_655 101.23(16)
B2 O2 Ba1 4_565 . 117.8(4)
Mn1 O2 Ba1 . . 90.29(13)
Mn1 O2 Ba1 3_655 . 102.44(14)
B1 O3 Mn1 . 3_655 107.8(4)
B1 O3 Mn1 . 2_645 123.9(3)
Mn1 O3 Mn1 3_655 2_645 108.48(17)
B1 O3 Ba1 . . 86.7(3)
Mn1 O3 Ba1 3_655 . 101.68(14)
Mn1 O3 Ba1 2_645 . 124.92(15)
B1 O4 Ba1 . . 98.7(3)
B1 O4 Ba1 . 3 145.9(4)
Ba1 O4 Ba1 . 3 93.23(11)
B1 O4 Ba1 . 2_545 91.4(3)
Ba1 O4 Ba1 . 2_545 131.11(15)
Ba1 O4 Ba1 3 2_545 104.46(13)
B1 O5 B2 2 2_545 125.1(5)
B1 O5 Ba1 2 3_556 119.5(3)
B2 O5 Ba1 2_545 3_556 93.9(3)
B1 O5 Ba1 2 . 85.3(3)
B2 O5 Ba1 2_545 . 126.0(3)
Ba1 O5 Ba1 3_556 . 108.75(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O4 . 2.707(4)
Ba1 O1 4_566 2.772(4)
Ba1 O4 3 2.777(4)
Ba1 O4 2 2.787(4)
Ba1 O5 3_556 2.845(4)
Ba1 O1 . 2.855(4)
Ba1 O2 . 2.882(4)
Ba1 O5 . 2.896(4)
Ba1 O3 . 2.958(4)
Mn1 O3 3_655 2.082(4)
Mn1 O1 . 2.098(4)
Mn1 O2 . 2.144(4)
Mn1 O2 3_655 2.147(4)
Mn1 O3 2_655 2.151(4)
B1 O4 . 1.332(8)
B1 O3 . 1.384(7)
B1 O5 2_545 1.423(7)
B2 O1 . 1.354(7)
B2 O2 4_566 1.357(8)
B2 O5 2 1.432(7)

_cod_database_fobs_code 2241822
