#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228080
loop_
_publ_author_name
'Zakaria, Driss'
'Erragh, Fatima'
'Oudahmane, Abdelghani'
'El-Ghozzi, Malika'
'Avignant, Daniel'
_publ_section_title
;
 α-Ba₂P₂O₇
;
_journal_coeditor_code           WM2413
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i76
_journal_page_last               i77
_journal_paper_doi               10.1107/S1600536810043539
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ba2 P2 O7'
_chemical_formula_structural     'Ba2 (P2 O7)'
_chemical_formula_sum            'Ba2 O7 P2'
_chemical_formula_weight         448.62
_chemical_name_common            Ba2P2O7
_chemical_name_systematic
;
dibarium diphosphate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n 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                   9.28750(10)
_cell_length_b                   5.61390(10)
_cell_length_c                   13.80640(10)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.2215
_cell_measurement_theta_min      3.677
_cell_volume                     719.853(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18034
_diffrn_reflns_theta_full        52.43
_diffrn_reflns_theta_max         52.43
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    11.306
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.990
_refine_ls_extinction_coef       0.0075(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                3726
_reflns_number_total             4304
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2413.cif
_cod_data_source_block           I
_cod_database_code               2228080
_cod_database_fobs_code          2228080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.159652(9) 0.2500 0.744870(6) 0.00801(2) Uani d S 1 . .
Ba Ba2 0.138138(9) 0.2500 0.417071(6) 0.00841(2) Uani d S 1 . .
P P1 -0.04603(4) -0.2500 0.81569(3) 0.00724(6) Uani d S 1 . .
P P2 -0.28072(4) -0.2500 0.95778(3) 0.00722(6) Uani d S 1 . .
O O1 -0.11642(14) -0.2500 0.92264(9) 0.0129(2) Uani d S 1 . .
O O2 -0.09496(10) -0.0264(2) 0.76295(7) 0.01169(13) Uani d . 1 . .
O O3 -0.35537(10) -0.0271(2) 0.91982(6) 0.01215(14) Uani d . 1 . .
O O4 -0.27382(15) -0.2500 0.06760(9) 0.0130(2) Uani d S 1 . .
O O5 0.11429(14) -0.2500 0.83242(11) 0.0160(3) Uani d S 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'
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
_geom_angle_publ_flag
O3 Ba1 O3 6_657 4_556 68.66(5) ?
O3 Ba1 O2 6_657 4_556 109.06(3) ?
O3 Ba1 O2 4_556 4_556 72.09(3) ?
O3 Ba1 O2 6_657 6_657 72.09(3) ?
O3 Ba1 O2 4_556 6_657 109.06(3) ?
O2 Ba1 O2 4_556 6_657 68.43(4) ?
O3 Ba1 O4 6_657 5_556 141.44(2) ?
O3 Ba1 O4 4_556 5_556 141.44(3) ?
O2 Ba1 O4 4_556 5_556 73.93(3) ?
O2 Ba1 O4 6_657 5_556 73.93(3) ?
O3 Ba1 O2 6_657 . 73.87(3) ?
O3 Ba1 O2 4_556 . 109.79(3) ?
O2 Ba1 O2 4_556 . 177.035(6) ?
O2 Ba1 O2 6_657 . 112.59(4) ?
O4 Ba1 O2 5_556 . 103.55(3) ?
O3 Ba1 O2 6_657 7_565 109.79(3) ?
O3 Ba1 O2 4_556 7_565 73.87(3) ?
O2 Ba1 O2 4_556 7_565 112.59(4) ?
O2 Ba1 O2 6_657 7_565 177.035(6) ?
O4 Ba1 O2 5_556 7_565 103.55(3) ?
O2 Ba1 O2 . 7_565 66.25(4) ?
O3 Ba1 O5 6_657 1_565 146.01(3) ?
O3 Ba1 O5 4_556 1_565 78.63(3) ?
O2 Ba1 O5 4_556 1_565 67.45(3) ?
O2 Ba1 O5 6_657 1_565 129.77(3) ?
O4 Ba1 O5 5_556 1_565 71.89(3) ?
O2 Ba1 O5 . 1_565 110.43(3) ?
O2 Ba1 O5 7_565 1_565 49.81(3) ?
O3 Ba1 O5 6_657 . 78.63(3) ?
O3 Ba1 O5 4_556 . 146.01(3) ?
O2 Ba1 O5 4_556 . 129.77(3) ?
O2 Ba1 O5 6_657 . 67.45(3) ?
O4 Ba1 O5 5_556 . 71.89(3) ?
O2 Ba1 O5 . . 49.81(3) ?
O2 Ba1 O5 7_565 . 110.43(3) ?
O5 Ba1 O5 1_565 . 130.97(5) ?
O5 Ba2 O3 2_554 4_556 110.68(3) ?
O5 Ba2 O3 2_554 6_657 110.68(3) ?
O3 Ba2 O3 4_556 6_657 69.25(4) ?
O5 Ba2 O2 2_554 5_556 74.14(3) ?
O3 Ba2 O2 4_556 5_556 169.56(3) ?
O3 Ba2 O2 6_657 5_556 118.44(3) ?
O5 Ba2 O2 2_554 3_556 74.14(3) ?
O3 Ba2 O2 4_556 3_556 118.44(3) ?
O3 Ba2 O2 6_657 3_556 169.56(3) ?
O2 Ba2 O2 5_556 3_556 53.01(4) ?
O5 Ba2 O3 2_554 2_454 144.15(3) ?
O3 Ba2 O3 4_556 2_454 104.688(19) ?
O3 Ba2 O3 6_657 2_454 76.39(3) ?
O2 Ba2 O3 5_556 2_454 71.99(3) ?
O2 Ba2 O3 3_556 2_454 94.29(3) ?
O5 Ba2 O3 2_554 8_565 144.15(3) ?
O3 Ba2 O3 4_556 8_565 76.39(3) ?
O3 Ba2 O3 6_657 8_565 104.688(19) ?
O2 Ba2 O3 5_556 8_565 94.29(3) ?
O2 Ba2 O3 3_556 8_565 71.99(3) ?
O3 Ba2 O3 2_454 8_565 50.95(4) ?
O5 Ba2 O4 2_554 6_666 77.53(3) ?
O3 Ba2 O4 4_556 6_666 52.44(3) ?
O3 Ba2 O4 6_657 6_666 118.59(3) ?
O2 Ba2 O4 5_556 6_666 122.07(3) ?
O2 Ba2 O4 3_556 6_666 71.11(3) ?
O3 Ba2 O4 2_454 6_666 131.51(3) ?
O3 Ba2 O4 8_565 6_666 80.73(3) ?
O5 Ba2 O4 2_554 6_656 77.53(3) ?
O3 Ba2 O4 4_556 6_656 118.59(3) ?
O3 Ba2 O4 6_657 6_656 52.44(3) ?
O2 Ba2 O4 5_556 6_656 71.11(3) ?
O2 Ba2 O4 3_556 6_656 122.07(3) ?
O3 Ba2 O4 2_454 6_656 80.73(3) ?
O3 Ba2 O4 8_565 6_656 131.51(3) ?
O4 Ba2 O4 6_666 6_656 146.51(5) ?
O5 P1 O2 . 7 111.63(5) ?
O5 P1 O2 . . 111.63(5) ?
O2 P1 O2 7 . 111.29(8) ?
O5 P1 O1 . . 105.06(8) ?
O2 P1 O1 7 . 108.47(5) ?
O2 P1 O1 . . 108.47(5) ?
P2 O1 P1 . . 131.52(9) ?
P1 O2 Ba1 . 6_557 136.86(5) ?
P1 O2 Ba2 . 5_556 95.57(5) ?
Ba1 O2 Ba2 6_557 5_556 95.66(3) ?
P1 O2 Ba1 . . 104.14(5) ?
Ba1 O2 Ba1 6_557 . 112.16(4) ?
Ba2 O2 Ba1 5_556 . 106.55(3) ?
P2 O3 Ba2 . 6_557 101.17(4) ?
P2 O3 Ba1 . 6_557 136.36(5) ?
Ba2 O3 Ba1 6_557 6_557 111.02(4) ?
P2 O3 Ba2 . 2_455 93.55(5) ?
Ba2 O3 Ba2 6_557 2_455 103.61(3) ?
Ba1 O3 Ba2 6_557 2_455 106.11(3) ?
P2 O4 Ba1 1_554 5_556 160.15(8) ?
P2 O4 Ba2 1_554 6_546 93.46(3) ?
Ba1 O4 Ba2 5_556 6_546 92.23(3) ?
P2 O4 Ba2 1_554 6_556 93.46(3) ?
Ba1 O4 Ba2 5_556 6_556 92.23(3) ?
Ba2 O4 Ba2 6_546 6_556 146.51(5) ?
P1 O5 Ba2 . 2 161.87(9) ?
P1 O5 Ba1 . 1_545 94.30(3) ?
Ba2 O5 Ba1 2 1_545 93.20(3) ?
P1 O5 Ba1 . . 94.30(3) ?
Ba2 O5 Ba1 2 . 93.20(3) ?
Ba1 O5 Ba1 1_545 . 130.97(5) ?
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 O3 6_657 2.7585(10) y
Ba1 O3 4_556 2.7585(10) ?
Ba1 O2 4_556 2.7591(10) y
Ba1 O2 6_657 2.7591(10) ?
Ba1 O4 5_556 2.7978(13) y
Ba1 O2 . 2.8392(10) y
Ba1 O2 7_565 2.8392(10) ?
Ba1 O5 1_565 3.0850(6) ?
Ba1 O5 . 3.0850(6) y
Ba2 O5 2_554 2.5794(13) y
Ba2 O3 4_556 2.7377(10) y
Ba2 O3 6_657 2.7377(10) ?
Ba2 O2 5_556 2.8133(10) y
Ba2 O2 3_556 2.8133(10) ?
Ba2 O3 2_454 2.9094(10) y
Ba2 O3 8_565 2.9094(10) ?
Ba2 O4 6_666 2.9313(4) y
Ba2 O4 6_656 2.9313(4) ?
Ba2 P1 5_556 3.3255(4) ?
Ba2 P2 2_454 3.3668(4) ?
Ba2 P2 6_667 3.3812(2) ?
P1 O5 . 1.5067(13) y
P1 O2 7 1.5208(11) y
P1 O2 . 1.5208(11) y
P1 O1 . 1.6148(13) y
P1 Ba2 5_556 3.3255(4) ?
P2 O4 1_556 1.5175(13) y
P2 O3 7 1.5236(11) y
P2 O3 . 1.5236(11) y
P2 O1 . 1.6012(14) y
P2 Ba2 2_455 3.3668(4) ?
P2 Ba2 6_557 3.3812(2) ?
P2 Ba2 6_547 3.3812(2) ?
O2 Ba1 6_557 2.7591(10) ?
O2 Ba2 5_556 2.8133(10) ?
O3 Ba2 6_557 2.7377(10) ?
O3 Ba1 6_557 2.7585(10) ?
O3 Ba2 2_455 2.9094(10) ?
O4 P2 1_554 1.5175(13) ?
O4 Ba1 5_556 2.7978(13) ?
O4 Ba2 6_546 2.9313(4) ?
O4 Ba2 6_556 2.9313(4) ?
O5 Ba2 2 2.5794(13) ?
O5 Ba1 1_545 3.0850(6) ?
