Crystal structure of BaMnB~2~O~5~ containing structurally isolated manganese oxide sheets
Maschmeyer, Elizabeth M.; Sanjeewa, Liurukara D.; Ranmohotti, Kulugammana G. S.; Acta Crystallographica Section E 72 (2016) 1315–1320; doi:10.1107/S2056989016013074

data_2241822
_publ_section_title
;
 Crystal structure of BaMnB~2~O~5~ 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       '\w 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
;
(<i>REQAB</i>; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5306sup1.cif
_cod_data_source_block           I
_cod_database_code               2241822
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              39855
_shelx_res_checksum              71461
_cod_database_fobs_code 2241822