#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008469.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_2008469
loop_
_publ_author_name
'El-Bali, Brahim'
'Bolte, Michael'
'Boukhari, Ali'
'Aride, Jilali'
'Taibe, M'Hamed'
_publ_section_title
;
 BaNi₂(PO₄)₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              701
_journal_page_last               702
_journal_paper_doi               10.1107/S0108270199000499
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Ba Ni2 (P O4)2'
_chemical_formula_sum            'Ba Ni2 O8 P2'
_chemical_formula_weight         444.70
_chemical_name_systematic
;
barium dinickel(II) bis(phosphate)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.8112(7)
_cell_length_b                   4.8112(7)
_cell_length_c                   23.302(5)
_cell_measurement_reflns_used    821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     467.12(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens CCD three-circle'
_diffrn_measurement_method       ω
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3343
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  600
_diffrn_standards_number         107
_exptl_absorpt_coefficient_mu    12.761
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.188
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0671P)²+8.9136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                214
_reflns_number_total             215
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1337.cif
_cod_data_source_block           b3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2008469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0 0 0.5 .0120(6) Uani d S 1 . . Ba
Ni1 0 0 0.33117(7) .0111(7) Uani d S 1 . . Ni
P1 0 0 0.07358(14) .0104(8) Uani d S 1 . . P
O1 0 0 0.1380(3) .0138(17) Uani d S 1 . . O
O2 .0095(10) .3135(10) 0.05179(17) .0112(12) 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 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'
Ni Ni 0.3393 1.1124 '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
O1 Ba1 O1 16 16_445 114.72(12) ?
O1 Ba1 O1 16 4_445 179.9970(10) ?
O1 Ba1 O1 16_445 4_445 65.28(12) ?
O1 Ba1 O1 16 4 65.28(12) ?
O1 Ba1 O1 16_445 4 179.9970(10) ?
O1 Ba1 O1 4_445 4 114.72(12) ?
O1 Ba1 O1 16 16_545 114.72(12) ?
O1 Ba1 O1 16_445 16_545 114.72(12) ?
O1 Ba1 O1 4_445 16_545 65.28(12) ?
O1 Ba1 O1 4 16_545 65.28(12) ?
O1 Ba1 O1 16 4_455 65.28(12) ?
O1 Ba1 O1 16_445 4_455 65.28(12) ?
O1 Ba1 O1 4_445 4_455 114.72(12) ?
O1 Ba1 O1 4 4_455 114.72(12) ?
O1 Ba1 O1 16_545 4_455 179.9970(10) ?
O1 Ba1 O2 16 17_445 80.71(16) ?
O1 Ba1 O2 16_445 17_445 49.03(17) ?
O1 Ba1 O2 4_445 17_445 99.29(16) ?
O1 Ba1 O2 4 17_445 130.97(17) ?
O1 Ba1 O2 16_545 17_445 102.65(17) ?
O1 Ba1 O2 4_455 17_445 77.35(17) ?
O1 Ba1 O2 16 16 49.03(17) ?
O1 Ba1 O2 16_445 16 102.65(17) ?
O1 Ba1 O2 4_445 16 130.97(17) ?
O1 Ba1 O2 4 16 77.35(17) ?
O1 Ba1 O2 16_545 16 80.71(16) ?
O1 Ba1 O2 4_455 16 99.29(16) ?
O2 Ba1 O2 17_445 16 53.62(13) ?
O1 Ba1 O2 16 18_545 102.65(17) ?
O1 Ba1 O2 16_445 18_545 80.71(16) ?
O1 Ba1 O2 4_445 18_545 77.35(17) ?
O1 Ba1 O2 4 18_545 99.29(16) ?
O1 Ba1 O2 16_545 18_545 49.03(17) ?
O1 Ba1 O2 4_455 18_545 130.97(17) ?
O2 Ba1 O2 17_445 18_545 53.62(12) ?
O2 Ba1 O2 16 18_545 53.62(12) ?
O1 Ba1 O2 16 5 99.29(16) ?
O1 Ba1 O2 16_445 5 130.97(17) ?
O1 Ba1 O2 4_445 5 80.71(16) ?
O1 Ba1 O2 4 5 49.03(17) ?
O1 Ba1 O2 16_545 5 77.35(17) ?
O1 Ba1 O2 4_455 5 102.65(17) ?
O2 Ba1 O2 17_445 5 179.9990(10) ?
O2 Ba1 O2 16 5 126.38(13) ?
O2 Ba1 O2 18_545 5 126.38(12) ?
O1 Ba1 O2 16 4_445 130.97(17) ?
O1 Ba1 O2 16_445 4_445 77.35(17) ?
O1 Ba1 O2 4_445 4_445 49.03(17) ?
O1 Ba1 O2 4 4_445 102.65(17) ?
O1 Ba1 O2 16_545 4_445 99.29(16) ?
O1 Ba1 O2 4_455 4_445 80.71(16) ?
O2 Ba1 O2 17_445 4_445 126.38(13) ?
O2 Ba1 O2 16 4_445 179.9990(10) ?
O2 Ba1 O2 18_545 4_445 126.38(13) ?
O2 Ba1 O2 5 4_445 53.62(12) ?
O1 Ba1 O2 16 6_455 77.35(17) ?
O1 Ba1 O2 16_445 6_455 99.29(16) ?
O1 Ba1 O2 4_445 6_455 102.65(17) ?
O1 Ba1 O2 4 6_455 80.71(16) ?
O1 Ba1 O2 16_545 6_455 130.97(17) ?
O1 Ba1 O2 4_455 6_455 49.03(17) ?
O2 Ba1 O2 17_445 6_455 126.38(12) ?
O2 Ba1 O2 16 6_455 126.38(13) ?
O2 Ba1 O2 18_545 6_455 179.9990(10) ?
O2 Ba1 O2 5 6_455 53.62(12) ?
O2 Ba1 O2 4_445 6_455 53.62(12) ?
O2 Ni1 O2 14_445 15 91.44(17) ?
O2 Ni1 O2 14_445 13_455 91.44(17) y
O2 Ni1 O2 15 13_455 91.44(17) ?
O2 Ni1 O2 14_445 5 95.06(15) y
O2 Ni1 O2 15 5 87.0(2) y
O2 Ni1 O2 13_455 5 173.4(2) ?
O2 Ni1 O2 14_445 4_445 87.0(2) ?
O2 Ni1 O2 15 4_445 173.4(2) ?
O2 Ni1 O2 13_455 4_445 95.06(15) ?
O2 Ni1 O2 5 4_445 86.66(17) y
O2 Ni1 O2 14_445 6_455 173.4(2) y
O2 Ni1 O2 15 6_455 95.06(15) ?
O2 Ni1 O2 13_455 6_455 87.0(2) ?
O2 Ni1 O2 5 6_455 86.66(17) ?
O2 Ni1 O2 4_445 6_455 86.66(17) ?
O2 Ni1 Ni1 14_445 16 139.03(14) ?
O2 Ni1 Ni1 15 16 47.61(12) ?
O2 Ni1 Ni1 13_455 16 88.87(12) ?
O2 Ni1 Ni1 5 16 85.33(13) ?
O2 Ni1 Ni1 4_445 16 133.74(15) ?
O2 Ni1 Ni1 6_455 16 47.45(12) ?
O2 Ni1 Ni1 14_445 16_445 88.87(12) ?
O2 Ni1 Ni1 15 16_445 139.03(14) ?
O2 Ni1 Ni1 13_455 16_445 47.61(12) ?
O2 Ni1 Ni1 5 16_445 133.74(15) ?
O2 Ni1 Ni1 4_445 16_445 47.45(12) ?
O2 Ni1 Ni1 6_455 16_445 85.33(13) ?
Ni1 Ni1 Ni1 16 16_445 119.871(8) ?
O2 Ni1 Ni1 14_445 16_545 47.61(12) ?
O2 Ni1 Ni1 15 16_545 88.87(12) ?
O2 Ni1 Ni1 13_455 16_545 139.03(14) ?
O2 Ni1 Ni1 5 16_545 47.45(12) ?
O2 Ni1 Ni1 4_445 16_545 85.33(13) ?
O2 Ni1 Ni1 6_455 16_545 133.74(15) ?
Ni1 Ni1 Ni1 16 16_545 119.870(8) ?
Ni1 Ni1 Ni1 16_445 16_545 119.870(8) ?
O1 P1 O2 . 2 108.87(19) ?
O1 P1 O2 . 3 108.87(19) ?
O2 P1 O2 2 3 110.07(18) ?
O1 P1 O2 . . 108.87(19) y
O2 P1 O2 2 . 110.07(18) y
O2 P1 O2 3 . 110.07(18) ?
O1 P1 Ba1 . 7_554 52.02(4) ?
O2 P1 Ba1 2 7_554 146.59(17) ?
O2 P1 Ba1 3 7_554 102.65(17) ?
O2 P1 Ba1 . 7_554 62.83(16) ?
O1 P1 Ba1 . 7_444 52.02(4) ?
O2 P1 Ba1 2 7_444 62.83(16) ?
O2 P1 Ba1 3 7_444 146.58(17) ?
O2 P1 Ba1 . 7_444 102.65(17) ?
Ba1 P1 Ba1 7_554 7_444 86.09(6) ?
O1 P1 Ba1 . 7_544 52.02(4) ?
O2 P1 Ba1 2 7_544 102.65(17) ?
O2 P1 Ba1 3 7_544 62.83(16) ?
O2 P1 Ba1 . 7_544 146.58(17) ?
Ba1 P1 Ba1 7_554 7_544 86.09(6) ?
Ba1 P1 Ba1 7_444 7_544 86.09(6) ?
P1 O1 Ba1 . 7_554 103.51(16) ?
P1 O1 Ba1 . 7_444 103.51(16) ?
Ba1 O1 Ba1 7_554 7_444 114.72(12) ?
P1 O1 Ba1 . 7_544 103.51(16) ?
Ba1 O1 Ba1 7_554 7_544 114.72(12) ?
Ba1 O1 Ba1 7_444 7_544 114.72(12) ?
P1 O2 Ni1 . 13_455 126.0(2) y
P1 O2 Ni1 . 7_554 129.5(3) y
Ni1 O2 Ni1 13_455 7_554 84.94(15) y
P1 O2 Ba1 . 7_554 90.71(19) ?
Ni1 O2 Ba1 13_455 7_554 130.39(19) ?
Ni1 O2 Ba1 7_554 7_554 96.21(15) ?
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 O1 16 2.8567(19) y
Ba1 O1 16_445 2.8567(19) ?
Ba1 O1 4_445 2.8568(19) ?
Ba1 O1 4 2.8568(19) ?
Ba1 O1 16_545 2.8568(19) ?
Ba1 O1 4_455 2.8568(19) ?
Ba1 O2 17_445 3.135(4) ?
Ba1 O2 16 3.135(4) y
Ba1 O2 18_545 3.135(4) ?
Ba1 O2 5 3.136(4) ?
Ba1 O2 4_445 3.136(4) ?
Ba1 O2 6_455 3.136(4) ?
Ni1 O2 14_445 2.056(4) ?
Ni1 O2 15 2.056(4) y
Ni1 O2 13_455 2.056(4) ?
Ni1 O2 5 2.061(4) y
Ni1 O2 4_445 2.061(4) ?
Ni1 O2 6_455 2.061(4) ?
Ni1 Ni1 16 2.7796(4) ?
Ni1 Ni1 16_445 2.7796(4) ?
Ni1 Ni1 16_545 2.7796(4) ?
P1 O1 . 1.502(8) y
P1 O2 2 1.570(4) ?
P1 O2 3 1.570(4) ?
P1 O2 . 1.570(4) y
P1 Ba1 7_554 3.524(2) ?
P1 Ba1 7_444 3.524(2) ?
P1 Ba1 7_544 3.524(2) ?
O1 Ba1 7_554 2.8568(19) ?
O1 Ba1 7_444 2.8568(19) ?
O1 Ba1 7_544 2.8568(19) ?
O2 Ni1 13_455 2.056(4) ?
O2 Ni1 7_554 2.061(4) ?
O2 Ba1 7_554 3.136(4) ?
