#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:50:06 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/15/2311525.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_2311525
loop_
_publ_author_name
'Alcantar, Salvador'
'Ledbetter, Hollis R.'
'Ranmohotti, Kulugammana G. S.'
_publ_section_title
;
 Crystal structure of BaMn₂(AsO₄)₂
 containing discrete [Mn₄O₁₈]²⁸⁻ units.
;
_journal_coeditor_code           WM5420
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1855
_journal_page_last               1860
_journal_paper_doi               10.1107/S2056989017016152
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ba Mn2 (As O4)2'
_chemical_formula_sum            'As2 Ba Mn2 O8'
_chemical_formula_weight         525.06
_chemical_name_systematic
;
Barium dimanganese(II) bis(arsenate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.75(3)
_cell_angle_beta                 100.42(3)
_cell_angle_gamma                98.40(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7981(12)
_cell_length_b                   7.0938(14)
_cell_length_c                   9.817(2)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.27
_cell_volume                     364.28(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3149
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.275
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  12
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    17.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    4.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.247
_refine_diff_density_min         -2.932
_refine_ls_extinction_coef       0.076(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0674P)²+0.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1254
_reflns_number_total             1330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5420sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        364.26(15)
_cod_database_code               2311525
_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   0.125
_shelx_estimated_absorpt_t_max   0.415
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.24355(7) 0.79849(6) 0.05371(4) 0.0100(2) Uani d 1
Mn Mn1 0.36901(17) 1.15237(15) 0.44407(11) 0.0091(3) Uani d 1
Mn Mn2 0.00727(18) 0.59526(15) 0.35472(12) 0.0105(3) Uani d 1
As As1 -0.15775(11) 1.02502(10) 0.30239(7) 0.0061(3) Uani d 1
As As2 0.40017(11) 0.42782(10) 0.24010(7) 0.0062(3) Uani d 1
O O1 -0.3934(8) 0.9502(7) 0.3669(5) 0.0092(10) Uani d 1
O O2 0.3546(8) 0.1879(7) 0.2382(5) 0.0124(10) Uani d 1
O O3 0.0571(8) 0.8910(7) 0.3296(5) 0.0105(10) Uani d 1
O O4 0.3801(8) 0.5917(7) 0.4075(5) 0.0099(10) Uani d 1
O O5 -0.0125(8) 1.2729(7) 0.4122(5) 0.0125(10) Uani d 1
O O6 -0.2437(9) 0.9808(7) 0.1213(5) 0.0139(11) Uani d 1
O O7 0.1684(8) 0.4587(7) 0.1276(6) 0.0133(11) Uani d 1
O O8 0.6676(8) 0.4888(7) 0.2047(5) 0.0127(10) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As 0.0499 2.0058 '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
O2 Ba1 O7 1_565 2_565 133.63(15)
O2 Ba1 O6 1_565 2_575 74.41(15)
O7 Ba1 O6 2_565 2_575 90.91(15)
O2 Ba1 O7 1_565 . 127.00(15)
O7 Ba1 O7 2_565 . 71.27(16)
O6 Ba1 O7 2_575 . 158.19(14)
O2 Ba1 O8 1_565 2_665 144.78(15)
O7 Ba1 O8 2_565 2_665 69.26(14)
O6 Ba1 O8 2_575 2_665 79.72(15)
O7 Ba1 O8 . 2_665 82.17(15)
O2 Ba1 O6 1_565 1_655 67.93(15)
O7 Ba1 O6 2_565 1_655 152.74(15)
O6 Ba1 O6 2_575 1_655 78.74(16)
O7 Ba1 O6 . 1_655 111.37(14)
O8 Ba1 O6 2_665 1_655 84.02(14)
O2 Ba1 O3 1_565 . 63.79(14)
O7 Ba1 O3 2_565 . 94.34(15)
O6 Ba1 O3 2_575 . 126.26(14)
O7 Ba1 O3 . . 69.23(14)
O8 Ba1 O3 2_665 . 150.59(13)
O6 Ba1 O3 1_655 . 112.17(13)
O2 Ba1 O1 1_565 1_655 58.18(14)
O7 Ba1 O1 2_565 1_655 146.18(14)
O6 Ba1 O1 2_575 1_655 121.73(13)
O7 Ba1 O1 . 1_655 78.33(13)
O8 Ba1 O1 2_665 1_655 121.31(13)
O6 Ba1 O1 1_655 1_655 54.34(13)
O3 Ba1 O1 . 1_655 60.47(12)
O4 Mn1 O2 2_676 1_565 102.96(19)
O4 Mn1 O1 2_676 1_655 99.75(17)
O2 Mn1 O1 1_565 1_655 82.98(19)
O4 Mn1 O1 2_676 2_576 84.93(19)
O2 Mn1 O1 1_565 2_576 167.89(17)
O1 Mn1 O1 1_655 2_576 86.66(18)
O4 Mn1 O3 2_676 . 166.2(2)
O2 Mn1 O3 1_565 . 88.15(19)
O1 Mn1 O3 1_655 . 89.68(17)
O1 Mn1 O3 2_576 . 85.54(18)
O4 Mn1 O5 2_676 . 104.50(16)
O2 Mn1 O5 1_565 . 79.89(17)
O1 Mn1 O5 1_655 . 152.85(16)
O1 Mn1 O5 2_576 . 107.30(17)
O3 Mn1 O5 . . 68.96(16)
O8 Mn2 O4 1_455 . 150.46(18)
O8 Mn2 O5 1_455 2_576 116.23(18)
O4 Mn2 O5 . 2_576 91.36(18)
O8 Mn2 O3 1_455 . 92.31(19)
O4 Mn2 O3 . . 96.40(18)
O5 Mn2 O3 2_576 . 93.72(19)
O8 Mn2 O7 1_455 . 85.61(17)
O4 Mn2 O7 . . 66.64(17)
O5 Mn2 O7 2_576 . 157.97(16)
O3 Mn2 O7 . . 87.90(17)
O8 Mn2 O5 1_455 1_545 94.05(18)
O4 Mn2 O5 . 1_545 79.10(17)
O5 Mn2 O5 2_576 1_545 81.45(17)
O3 Mn2 O5 . 1_545 173.25(17)
O7 Mn2 O5 . 1_545 94.82(16)
O6 As1 O1 . . 111.1(2)
O6 As1 O5 . . 114.6(2)
O1 As1 O5 . . 110.1(2)
O6 As1 O3 . . 109.1(2)
O1 As1 O3 . . 109.0(2)
O5 As1 O3 . . 102.5(2)
O7 As2 O2 . . 111.2(2)
O7 As2 O8 . . 114.4(3)
O2 As2 O8 . . 109.7(2)
O7 As2 O4 . . 99.8(2)
O2 As2 O4 . . 109.1(2)
O8 As2 O4 . . 112.2(2)
As1 O1 Mn1 . 1_455 121.9(2)
As1 O1 Mn1 . 2_576 125.5(2)
Mn1 O1 Mn1 1_455 2_576 93.34(18)
As1 O1 Ba1 . 1_455 93.03(18)
Mn1 O1 Ba1 1_455 1_455 85.45(14)
Mn1 O1 Ba1 2_576 1_455 133.22(19)
As2 O2 Mn1 . 1_545 117.6(2)
As2 O2 Ba1 . 1_545 141.9(3)
Mn1 O2 Ba1 1_545 1_545 100.46(18)
As1 O3 Mn2 . . 127.5(2)
As1 O3 Mn1 . . 98.5(2)
Mn2 O3 Mn1 . . 127.0(2)
As1 O3 Ba1 . . 104.3(2)
Mn2 O3 Ba1 . . 101.98(16)
Mn1 O3 Ba1 . . 88.38(16)
As2 O4 Mn1 . 2_676 127.8(3)
As2 O4 Mn2 . . 99.8(2)
Mn1 O4 Mn2 2_676 . 121.3(2)
As1 O5 Mn2 . 2_576 122.2(3)
As1 O5 Mn1 . . 88.39(19)
Mn2 O5 Mn1 2_576 . 97.19(19)
As1 O5 Mn2 . 1_565 129.8(3)
Mn2 O5 Mn2 2_576 1_565 98.55(17)
Mn1 O5 Mn2 . 1_565 116.29(18)
As1 O6 Ba1 . 2_575 137.3(3)
As1 O6 Ba1 . 1_455 101.6(2)
Ba1 O6 Ba1 2_575 1_455 101.26(16)
As2 O7 Mn2 . . 87.0(2)
As2 O7 Ba1 . 2_565 132.7(2)
Mn2 O7 Ba1 . 2_565 96.77(16)
As2 O7 Ba1 . . 116.9(2)
Mn2 O7 Ba1 . . 100.85(16)
Ba1 O7 Ba1 2_565 . 108.73(16)
As2 O8 Mn2 . 1_655 127.9(3)
As2 O8 Ba1 . 2_665 116.1(2)
Mn2 O8 Ba1 1_655 2_665 102.60(17)
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
Ba1 O2 1_565 2.647(4) ?
Ba1 O7 2_565 2.682(5) ?
Ba1 O6 2_575 2.687(5) ?
Ba1 O7 . 2.741(5) ?
Ba1 O8 2_665 2.853(5) ?
Ba1 O6 1_655 2.921(5) ?
Ba1 O3 . 3.000(5) ?
Ba1 O1 1_655 3.131(5) ?
Mn1 O4 2_676 2.052(5) y
Mn1 O2 1_565 2.108(5) y
Mn1 O1 1_655 2.179(4) y
Mn1 O1 2_576 2.200(5) y
Mn1 O3 . 2.202(5) y
Mn1 O5 . 2.491(5) y
Mn1 Mn1 2_676 3.185(2) ?
Mn2 O8 1_455 2.094(5) y
Mn2 O4 . 2.136(5) y
Mn2 O5 2_576 2.152(5) y
Mn2 O3 . 2.178(5) y
Mn2 O7 . 2.518(5) y
Mn2 O5 1_545 2.526(5) y
As1 O6 . 1.663(5) y
As1 O1 . 1.697(5) y
As1 O5 . 1.709(5) y
As1 O3 . 1.710(4) y
As2 O7 . 1.669(5) y
As2 O2 . 1.677(5) y
As2 O8 . 1.677(4) y
As2 O4 . 1.698(5) y
