#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/85/2238576.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_2238576
loop_
_publ_author_name
'Assani, Abderrazzak'
'Saadi, Mohamed'
'Alhakmi, Ghaleb'
'Houmadi, Elham'
'El Ammari, Lahcen'
_publ_section_title
;
 BaMnII₂MnIII(PO₄)₃
;
_journal_coeditor_code           WM2767
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i60
_journal_paper_doi               10.1107/S1600536813023106
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ba Mn3 (P O4)3'
_chemical_formula_structural     'Ba Mn3 (P O4)3'
_chemical_formula_sum            'Ba Mn3 O12 P3'
_chemical_formula_weight         587.07
_chemical_name_systematic
;
Barium trimanganese tris(orthophosphate)
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3038(7)
_cell_length_b                   14.0163(11)
_cell_length_c                   6.7126(4)
_cell_measurement_reflns_used    811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      3.37
_cell_volume                     969.44(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3968
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    8.388
_exptl_absorpt_correction_T_max  0.3759
_exptl_absorpt_correction_T_min  0.1636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                732
_reflns_number_total             811
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2767.cif
_cod_data_source_block           I
_cod_database_code               2238576
_cod_database_fobs_code          2238576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, 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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ba Ba1 0.0000 0.2500 -0.11499(4) 0.01125(10) Uani d S 1 4
Mn Mn1 0.0000 0.5000 0.5000 0.00794(15) Uani d S 1 4
Mn Mn2 0.2500 0.36758(4) 0.2500 0.01092(13) Uani d S 1 2
P P1 0.0000 0.2500 0.39677(16) 0.0078(2) Uani d S 1 4
P P2 0.2500 0.57094(6) 0.2500 0.00851(17) Uani d S 1 2
O O1 0.0000 0.15998(16) 0.5237(4) 0.0115(5) Uani d S 1 2
O O2 0.1185(2) 0.2500 0.2553(3) 0.0107(4) Uani d S 1 2
O O3 0.21046(19) 0.63040(12) 0.0721(3) 0.0133(3) Uani d . 1 1
O O4 0.36337(16) 0.49927(12) 0.1983(2) 0.0103(3) Uani d . 1 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'
P P 0.1023 0.0942 '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
O1 Ba1 O1 1_554 2_554 54.97(9)
O1 Ba1 O3 1_554 3_565 111.92(5)
O1 Ba1 O3 2_554 3_565 79.16(5)
O1 Ba1 O3 1_554 4_545 79.16(5)
O1 Ba1 O3 2_554 4_545 111.92(5)
O3 Ba1 O3 3_565 4_545 168.02(7)
O1 Ba1 O3 1_554 10 79.16(5)
O1 Ba1 O3 2_554 10 111.92(5)
O3 Ba1 O3 3_565 10 74.93(8)
O3 Ba1 O3 4_545 10 103.78(8)
O1 Ba1 O3 1_554 9_565 111.92(5)
O1 Ba1 O3 2_554 9_565 79.16(5)
O3 Ba1 O3 3_565 9_565 103.78(8)
O3 Ba1 O3 4_545 9_565 74.93(8)
O3 Ba1 O3 10 9_565 168.02(7)
O1 Ba1 O2 1_554 . 142.77(4)
O1 Ba1 O2 2_554 . 142.77(4)
O3 Ba1 O2 3_565 . 63.86(5)
O3 Ba1 O2 4_545 . 104.67(5)
O3 Ba1 O2 10 . 63.86(5)
O3 Ba1 O2 9_565 . 104.67(5)
O1 Ba1 O2 1_554 2 142.77(4)
O1 Ba1 O2 2_554 2 142.77(4)
O3 Ba1 O2 3_565 2 104.67(5)
O3 Ba1 O2 4_545 2 63.86(5)
O3 Ba1 O2 10 2 104.67(5)
O3 Ba1 O2 9_565 2 63.86(5)
O2 Ba1 O2 . 2 52.33(10)
O4 Mn1 O4 14_455 6 180.0
O4 Mn1 O4 14_455 8_545 93.19(10)
O4 Mn1 O4 6 8_545 86.81(10)
O4 Mn1 O4 14_455 16_465 86.81(10)
O4 Mn1 O4 6 16_465 93.19(10)
O4 Mn1 O4 8_545 16_465 180.0
O4 Mn1 O1 14_455 2 92.49(6)
O4 Mn1 O1 6 2 87.51(6)
O4 Mn1 O1 8_545 2 92.49(6)
O4 Mn1 O1 16_465 2 87.51(6)
O4 Mn1 O1 14_455 10_566 87.51(6)
O4 Mn1 O1 6 10_566 92.49(6)
O4 Mn1 O1 8_545 10_566 87.51(6)
O4 Mn1 O1 16_465 10_566 92.49(6)
O1 Mn1 O1 2 10_566 180.0
O2 Mn2 O2 . 13 78.86(10)
O2 Mn2 O3 . 3_565 84.77(8)
O2 Mn2 O3 13 3_565 96.38(8)
O2 Mn2 O3 . 6 96.38(8)
O2 Mn2 O3 13 6 84.77(8)
O3 Mn2 O3 3_565 6 178.52(9)
O2 Mn2 O4 . . 169.28(7)
O2 Mn2 O4 13 . 107.86(7)
O3 Mn2 O4 3_565 . 86.16(6)
O3 Mn2 O4 6 . 92.61(7)
O2 Mn2 O4 . 8_545 107.86(7)
O2 Mn2 O4 13 8_545 169.28(7)
O3 Mn2 O4 3_565 8_545 92.61(7)
O3 Mn2 O4 6 8_545 86.16(6)
O4 Mn2 O4 . 8_545 66.86(9)
O1 P1 O1 . 2 111.94(19)
O1 P1 O2 . 2 110.09(7)
O1 P1 O2 2 2 110.09(7)
O1 P1 O2 . . 110.09(7)
O1 P1 O2 2 . 110.09(7)
O2 P1 O2 2 . 104.27(19)
O3 P2 O3 8_545 . 113.10(14)
O3 P2 O4 8_545 8_545 112.12(9)
O3 P2 O4 . 8_545 108.95(10)
O3 P2 O4 8_545 . 108.95(10)
O3 P2 O4 . . 112.12(9)
O4 P2 O4 8_545 . 100.99(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1 1_554 2.734(2)
Ba1 O1 2_554 2.734(2)
Ba1 O3 3_565 2.7560(18)
Ba1 O3 4_545 2.7560(18)
Ba1 O3 10 2.7560(18)
Ba1 O3 9_565 2.7560(18)
Ba1 O2 . 2.769(2)
Ba1 O2 2 2.769(2)
Mn1 O4 14_455 1.9377(17)
Mn1 O4 6 1.9377(17)
Mn1 O4 8_545 1.9377(17)
Mn1 O4 16_465 1.9377(17)
Mn1 O1 2 2.248(2)
Mn1 O1 10_566 2.248(2)
Mn2 O2 . 2.1337(16)
Mn2 O2 13 2.1337(16)
Mn2 O3 3_565 2.2006(17)
Mn2 O3 6 2.2006(17)
Mn2 O4 . 2.2117(17)
Mn2 O4 8_545 2.2117(17)
P1 O1 . 1.523(2)
P1 O1 2 1.523(2)
P1 O2 2 1.547(2)
P1 O2 . 1.547(2)
P2 O3 8_545 1.5119(17)
P2 O3 . 1.5119(17)
P2 O4 8_545 1.5792(17)
P2 O4 . 1.5792(17)
