#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012601.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_2012601
loop_
_publ_author_name
'Bennazha, Jamal'
'Boukhari, Ali'
'Holt, Elizabeth M.'
_publ_section_title
;
 Barium tetraphosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i29
_journal_page_last               i30
_journal_paper_doi               10.1107/S0108270101021588
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Ba3 P4 O13'
_chemical_formula_moiety         'Ba3 O13 P4'
_chemical_formula_sum            'Ba3 O13 P4'
_chemical_formula_weight         743.90
_chemical_name_common            'Barium tetraphosphate'
_chemical_name_systematic
;
 Barium tetraphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.260(10)
_cell_angle_beta                 104.500(10)
_cell_angle_gamma                102.370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5570(10)
_cell_length_b                   8.6180(10)
_cell_length_c                   10.5820(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.78
_cell_measurement_theta_min      6.24
_cell_volume                     600.65(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .969
_diffrn_measured_fraction_theta_max .969
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0221
_diffrn_reflns_av_sigmaI/netI    .0290
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4118
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.326
_exptl_absorpt_correction_T_max  .78
_exptl_absorpt_correction_T_min  .72
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .030
_refine_diff_density_min         -.075
_refine_ls_extinction_coef       .0173(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .898
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .898
_refine_ls_R_factor_all          .0402
_refine_ls_R_factor_gt           .0315
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0592P)²+5.8638P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0917
_refine_ls_wR_factor_ref         .0994
_reflns_number_gt                2777
_reflns_number_total             3397
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            os1147.cif
_cod_data_source_block           I
_cod_original_cell_volume        600.65(12)
_cod_database_code               2012601
_cod_database_fobs_code          2012601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ba1 .5000 .0000 .0000 .01144(13) Uani d S 1 . . Ba
Ba2 .0000 .0000 -.5000 .01131(13) Uani d S 1 . . Ba
Ba3 .36448(4) -.22221(4) .27035(3) .01034(12) Uani d . 1 . . Ba
Ba4 -.14908(4) -.22935(4) -.23031(3) .00975(12) Uani d . 1 . . Ba
P1 .67328(18) -.79731(16) .36439(13) .0085(2) Uani d . 1 . . P
O11 .7021(7) -.8590(5) .4845(4) .0180(8) Uani d . 1 . . O
O12 .8231(6) -.8022(5) .2953(5) .0213(9) Uani d . 1 . . O
O13 .4678(5) -.8853(5) .2589(4) .0130(7) Uani d . 1 . . O
O14 .6931(6) -.5923(5) .4392(4) .0128(7) Uani d . 1 . . O
P2 .66111(18) -.46114(16) .36628(13) .0082(2) Uani d . 1 . . P
O22 .7348(7) -.2855(5) .4820(4) .0206(9) Uani d . 1 . . O
O23 .4588(6) -.5152(6) .2721(5) .0252(10) Uani d . 1 . . O
O24 .8044(7) -.4632(6) .2796(5) .0250(9) Uani d . 1 . . O
P3 .84691(18) -.52350(16) .13519(14) .0084(2) Uani d . 1 . . P
O32 1.0572(6) -.4979(6) .1840(5) .0211(9) Uani d . 1 . . O
O33 .7222(7) -.6974(5) .0294(4) .0231(9) Uani d . 1 . . O
O34 .8026(6) -.3915(5) .0675(4) .0125(7) Uani d . 1 . . O
P4 .83901(17) -.18521(16) .14304(13) .0077(2) Uani d . 1 . . P
O41 .8093(6) -.1206(5) .0241(4) .0147(7) Uani d . 1 . . O
O42 1.0474(5) -.1049(5) .2437(4) .0123(7) Uani d . 1 . . O
O43 .6970(5) -.1691(5) .2196(4) .0146(7) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -.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
O33 Ba1 O33 1_565 2_645 180.0 no
O33 Ba1 O13 1_565 2_645 84.67(13) no
O33 Ba1 O13 2_645 2_645 95.33(13) no
O33 Ba1 O13 1_565 1_565 95.33(13) no
O33 Ba1 O13 2_645 1_565 84.67(13) no
O13 Ba1 O13 2_645 1_565 180.0 no
O33 Ba1 O41 1_565 2_655 89.73(14) no
O33 Ba1 O41 2_645 2_655 90.27(14) no
O13 Ba1 O41 2_645 2_655 107.47(12) no
O13 Ba1 O41 1_565 2_655 72.53(12) no
O33 Ba1 O41 1_565 . 90.27(14) no
O33 Ba1 O41 2_645 . 89.73(14) no
O13 Ba1 O41 2_645 . 72.53(12) no
O13 Ba1 O41 1_565 . 107.47(12) no
O41 Ba1 O41 2_655 . 180.0 no
O33 Ba1 O12 1_565 1_565 66.39(12) no
O33 Ba1 O12 2_645 1_565 113.61(12) no
O13 Ba1 O12 2_645 1_565 129.19(11) no
O13 Ba1 O12 1_565 1_565 50.81(11) no
O41 Ba1 O12 2_655 1_565 112.89(11) no
O41 Ba1 O12 . 1_565 67.11(11) no
O33 Ba1 O12 1_565 2_645 113.61(12) no
O33 Ba1 O12 2_645 2_645 66.39(12) no
O13 Ba1 O12 2_645 2_645 50.81(11) no
O13 Ba1 O12 1_565 2_645 129.19(11) no
O41 Ba1 O12 2_655 2_645 67.11(11) no
O41 Ba1 O12 . 2_645 112.89(11) no
O12 Ba1 O12 1_565 2_645 180.0 no
O33 Ba1 O43 1_565 2_655 65.02(12) no
O33 Ba1 O43 2_645 2_655 114.98(12) no
O13 Ba1 O43 2_645 2_655 64.77(11) no
O13 Ba1 O43 1_565 2_655 115.23(11) no
O41 Ba1 O43 2_655 2_655 48.29(10) no
O41 Ba1 O43 . 2_655 131.71(10) no
O12 Ba1 O43 1_565 2_655 127.02(11) no
O12 Ba1 O43 2_645 2_655 52.98(11) no
O33 Ba1 O43 1_565 . 114.98(12) no
O33 Ba1 O43 2_645 . 65.02(12) no
O13 Ba1 O43 2_645 . 115.23(11) no
O13 Ba1 O43 1_565 . 64.77(11) no
O41 Ba1 O43 2_655 . 131.71(10) no
O41 Ba1 O43 . . 48.29(10) no
O12 Ba1 O43 1_565 . 52.98(11) no
O12 Ba1 O43 2_645 . 127.02(11) no
O43 Ba1 O43 2_655 . 180.0 no
O42 Ba2 O42 1_454 2_655 180.0 no
O42 Ba2 O22 1_454 2_655 77.09(12) no
O42 Ba2 O22 2_655 2_655 102.91(12) no
O42 Ba2 O22 1_454 1_454 102.91(12) no
O42 Ba2 O22 2_655 1_454 77.09(12) no
O22 Ba2 O22 2_655 1_454 180.0 no
O42 Ba2 O11 1_454 1_464 109.52(12) no
O42 Ba2 O11 2_655 1_464 70.48(12) no
O22 Ba2 O11 2_655 1_464 94.88(13) no
O22 Ba2 O11 1_454 1_464 85.12(13) no
O42 Ba2 O11 1_454 2_645 70.48(12) no
O42 Ba2 O11 2_655 2_645 109.52(12) no
O22 Ba2 O11 2_655 2_645 85.12(13) no
O22 Ba2 O11 1_454 2_645 94.88(13) no
O11 Ba2 O11 1_464 2_645 180.0 no
O42 Ba2 O43 1_454 2_655 127.36(10) no
O42 Ba2 O43 2_655 2_655 52.64(10) no
O22 Ba2 O43 2_655 2_655 68.61(12) no
O22 Ba2 O43 1_454 2_655 111.39(12) no
O11 Ba2 O43 1_464 2_655 112.02(12) no
O11 Ba2 O43 2_645 2_655 67.98(12) no
O42 Ba2 O43 1_454 1_454 52.64(10) no
O42 Ba2 O43 2_655 1_454 127.36(10) no
O22 Ba2 O43 2_655 1_454 111.39(12) no
O22 Ba2 O43 1_454 1_454 68.61(12) no
O11 Ba2 O43 1_464 1_454 67.98(12) no
O11 Ba2 O43 2_645 1_454 112.02(12) no
O43 Ba2 O43 2_655 1_454 180.0 no
O32 Ba3 O11 1_455 2_646 83.94(14) no
O32 Ba3 O43 1_455 . 133.87(13) no
O11 Ba3 O43 2_646 . 130.28(13) no
O32 Ba3 O23 1_455 . 66.87(13) no
O11 Ba3 O23 2_646 . 96.74(14) no
O43 Ba3 O23 . . 77.77(13) no
O32 Ba3 O42 1_455 1_455 73.74(12) no
O11 Ba3 O42 2_646 1_455 71.05(13) no
O43 Ba3 O42 . 1_455 139.50(12) no
O23 Ba3 O42 . 1_455 139.83(12) no
O32 Ba3 O13 1_455 1_565 140.19(12) no
O11 Ba3 O13 2_646 1_565 99.94(12) no
O43 Ba3 O13 . 1_565 71.87(11) no
O23 Ba3 O13 . 1_565 149.41(12) no
O42 Ba3 O13 1_455 1_565 70.37(12) no
O32 Ba3 O33 1_455 2_645 83.77(13) no
O11 Ba3 O33 2_646 2_645 156.34(14) no
O43 Ba3 O33 . 2_645 71.73(13) no
O23 Ba3 O33 . 2_645 96.90(14) no
O42 Ba3 O33 1_455 2_645 86.11(13) no
O13 Ba3 O33 1_565 2_645 77.25(11) no
O32 Ba3 O11 1_455 1_565 158.46(13) no
O11 Ba3 O11 2_646 1_565 74.53(14) no
O43 Ba3 O11 . 1_565 64.14(12) no
O23 Ba3 O11 . 1_565 114.68(11) no
O42 Ba3 O11 1_455 1_565 99.10(11) no
O13 Ba3 O11 1_565 1_565 47.46(11) no
O33 Ba3 O11 2_645 1_565 116.47(11) no
O23 Ba4 O41 2_545 1_455 79.32(14) no
O23 Ba4 O12 2_545 2_645 137.41(14) no
O41 Ba4 O12 1_455 2_645 129.31(14) no
O23 Ba4 O32 2_545 2_645 67.08(13) no
O41 Ba4 O32 1_455 2_645 89.92(13) no
O12 Ba4 O32 2_645 2_645 80.64(13) no
O23 Ba4 O13 2_545 2_545 70.87(13) no
O41 Ba4 O13 1_455 2_545 72.23(12) no
O12 Ba4 O13 2_645 2_545 140.98(13) no
O32 Ba4 O13 2_645 2_545 136.65(12) no
O23 Ba4 O22 2_545 1_454 91.83(14) no
O41 Ba4 O22 1_455 1_454 151.19(13) no
O12 Ba4 O22 2_645 1_454 74.74(14) no
O32 Ba4 O22 2_645 1_454 111.96(13) no
O13 Ba4 O22 2_545 1_454 78.97(13) no
O23 Ba4 O42 2_545 2_655 140.74(12) no
O41 Ba4 O42 1_455 2_655 95.96(12) no
O12 Ba4 O42 2_645 2_655 74.60(12) no
O32 Ba4 O42 2_645 2_655 152.17(11) no
O13 Ba4 O42 2_545 2_655 70.61(12) no
O22 Ba4 O42 1_454 2_655 73.65(11) no
O23 Ba4 O41 2_545 2_655 149.88(13) no
O41 Ba4 O41 1_455 2_655 70.66(13) no
O12 Ba4 O41 2_645 2_655 66.32(12) no
O32 Ba4 O41 2_645 2_655 109.66(11) no
O13 Ba4 O41 2_545 2_655 101.26(11) no
O22 Ba4 O41 1_454 2_655 115.71(11) no
O42 Ba4 O41 2_655 2_655 48.33(11) no
O12 P1 O11 . . 115.0(3) no
O12 P1 O13 . . 113.1(3) no
O11 P1 O13 . . 111.0(2) no
O12 P1 O14 . . 106.3(2) no
O11 P1 O14 . . 104.6(2) no
O13 P1 O14 . . 105.9(2) no
P2 O14 P1 . . 128.6(3) no
O23 P2 O22 . . 115.9(3) no
O23 P2 O14 . . 111.1(2) no
O22 P2 O14 . . 107.0(2) no
O23 P2 O24 . . 111.3(3) no
O22 P2 O24 . . 106.1(3) no
O14 P2 O24 . . 104.7(2) no
P2 O24 P3 . . 151.4(4) no
O33 P3 O32 . . 115.9(3) no
O33 P3 O34 . . 106.6(2) no
O32 P3 O34 . . 110.8(2) no
O33 P3 O24 . . 115.5(3) no
O32 P3 O24 . . 102.8(3) no
O34 P3 O24 . . 104.8(2) no
P3 O34 P4 . . 130.0(3) no
O43 P4 O41 . . 114.6(2) no
O43 P4 O42 . . 112.4(2) no
O41 P4 O42 . . 110.8(2) no
O43 P4 O34 . . 105.9(2) no
O41 P4 O34 . . 105.7(2) no
O42 P4 O34 . . 106.8(2) no
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 O33 1_565 2.659(4) yes
Ba1 O33 2_645 2.659(4) no
Ba1 O13 2_645 2.699(4) no
Ba1 O13 1_565 2.699(4) yes
Ba1 O41 2_655 2.742(4) no
Ba1 O41 . 2.742(4) yes
Ba1 O12 1_565 3.113(5) yes
Ba1 O12 2_645 3.113(5) no
Ba1 O43 2_655 3.325(4) no
Ba1 O43 . 3.325(4) yes
Ba2 O42 1_454 2.719(4) yes
Ba2 O42 2_655 2.719(4) no
Ba2 O22 2_655 2.740(4) no
Ba2 O22 1_454 2.740(4) yes
Ba2 O11 1_464 2.772(4) yes
Ba2 O11 2_645 2.772(4) no
Ba2 O43 2_655 2.938(4) no
Ba2 O43 1_454 2.938(4) yes
Ba3 O32 1_455 2.662(4) yes
Ba3 O11 2_646 2.671(4) yes
Ba3 O43 . 2.674(4) yes
Ba3 O23 . 2.771(5) yes
Ba3 O42 1_455 2.779(4) yes
Ba3 O13 1_565 2.890(4) yes
Ba3 O33 2_645 2.891(4) yes
Ba3 O11 1_565 3.268(5) yes
Ba3 Ba2 1_556 4.4559(6) yes
Ba4 O23 2_545 2.680(4) yes
Ba4 O41 1_455 2.682(4) yes
Ba4 O12 2_645 2.700(4) yes
Ba4 O32 2_645 2.739(4) yes
Ba4 O13 2_545 2.777(4) yes
Ba4 O22 1_454 2.799(4) yes
Ba4 O42 2_655 2.876(4) yes
Ba4 O41 2_655 3.194(4) yes
Ba4 P4 2_655 3.5171(14) yes
Ba4 P3 2_645 3.6111(14) yes
Ba4 Ba1 1_455 4.3980(6) yes
P1 O12 . 1.495(4) no
P1 O11 . 1.511(4) no
P1 O13 . 1.526(4) no
P1 O14 . 1.649(4) no
O14 P2 . 1.582(4) no
P2 O23 . 1.479(4) no
P2 O22 . 1.495(4) no
P2 O24 . 1.584(4) no
O24 P3 . 1.590(4) no
P3 O33 . 1.484(4) no
P3 O32 . 1.486(4) no
P3 O34 . 1.572(4) no
O34 P4 . 1.632(4) no
P4 O43 . 1.502(4) no
P4 O41 . 1.515(4) no
P4 O42 . 1.524(4) no
