Crystal structure of BaMn<sub>2</sub>(AsO<sub>4</sub>)<sub>2</sub> containing discrete [Mn<sub>4</sub>O<sub>18</sub>]<sup>28-</sup> units.
Alcantar, Salvador; Ledbetter, Hollis R.; Ranmohotti, Kulugammana G. S.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1855–1860; doi:10.1107/S2056989017016152

data_2311525
_publ_section_title
;
 Crystal structure of BaMn<sub>2</sub>(AsO<sub>4</sub>)<sub>2</sub>
 containing discrete [Mn<sub>4</sub>O<sub>18</sub>]<sup>28-</sup> 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, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_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       '\f and \w 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
;
(<i>REQAB</i>; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0674P)^2^+0.2802P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5420sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        364.26(15)
_cod_database_code               2311525
_shelx_estimated_absorpt_t_min   0.125
_shelx_estimated_absorpt_t_max   0.415
_shelx_hkl_checksum              12856
_shelx_res_checksum              33809