Crystal structures of two alkaline earth (<i>M</i> = Ba and Sr) dimanganese(II) iron(III) tris(orthophosphates)
Alhakmi, Ghaleb; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 73 (2017) 767–770; doi:10.1107/S2056989017006120

data_2242166
_publ_section_title
;
 Crystal structures of two alkaline earth (<i>M</i> = Ba and Sr)
 dimanganese(II) iron(III) tris(orthophosphates)
;
_journal_coeditor_code           WM5384
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              767
_journal_page_last               770
_journal_paper_doi               10.1107/S2056989017006120
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ba Mn2 Fe (P O4)3'
_chemical_formula_moiety         'Ba Fe Mn2 O12 P3'
_chemical_formula_structural     'Ba Mn2 Fe (P O4)3'
_chemical_formula_sum            'Ba Fe Mn2 O12 P3'
_chemical_formula_weight         587.98
_chemical_name_systematic
;
Barium dimanganese(II) iron(III) tris(orthophosphate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5899(2)
_cell_length_b                   17.6467(4)
_cell_length_c                   8.5106(2)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.121
_cell_measurement_theta_min      3.300
_cell_volume                     989.70(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29422
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.121
_diffrn_reflns_theta_min         3.300
_exptl_absorpt_coefficient_mu    8.407
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.946
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.113
_refine_ls_extinction_coef       0.00278(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+1.2088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                2731
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5384sup1.cif
_cod_data_source_block           I
_cod_database_code               2242166
_shelx_hkl_checksum              17429
_shelx_res_checksum              16970
_cod_database_fobs_code 2242166