#benyahia <benyahia.hamdi@aist.go.jp>
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 15/03/2013'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'Cl1 O8 P1 Pr4'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Cl1 O8 P1 Pr4'
_chemical_formula_weight                 758.1
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P m n 21'
_symmetry_space_group_name_Hall          'P 2ac -2 '
_symmetry_Int_Tables_number              31

loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   x+1/2,-y,z+1/2
 4   -x,y,z

_cell_length_a                           13.1523(10)
_cell_length_b                           5.8211(3)
_cell_length_c                           5.8211(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             445.67(5)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
1 0.37(11)
1 0 0
0 1 0
0 0 1
2 0
1 0 0
0 -1 0
0 0 -1
3 0.63(11)
-1 0 0
0 -1 0
0 0 -1
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            4679
_cell_measurement_theta_min              3.1
_cell_measurement_theta_max              30.44
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.6471
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     664

_exptl_absorpt_coefficient_mu            21.966
_exptl_crystal_description               plate
_exptl_crystal_size_max                  0.055
_exptl_crystal_size_mid                  0.035
_exptl_crystal_size_min                  0.016
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    green
_exptl_absorpt_correction_type           gaussian
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.375
_exptl_absorpt_correction_T_max          0.680

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'IPDS Stoe'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'Multi-Scan'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    4679
_diffrn_reflns_theta_min                 3.1
_diffrn_reflns_theta_max                 30.44
_diffrn_reflns_theta_full                30.44
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0677
_diffrn_reflns_av_sigmaI/netI            0.0683
_diffrn_reflns_limit_h_min               -18
_diffrn_reflns_limit_h_max               18
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1417
_reflns_number_gt                        695
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0268
_refine_ls_wR_factor_gt                  0.0605
_refine_ls_R_factor_all                  0.0268
_refine_ls_wR_factor_ref                 0.0605
_refine_ls_goodness_of_fit_ref           1.03
_refine_ls_goodness_of_fit_gt            1.03
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 695
_refine_ls_number_parameters             62
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0009I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0003
_refine_ls_shift/su_mean                 0.0001
_refine_diff_density_max                 0.83
_refine_diff_density_min                 -0.63
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               1030(110)
_refine_ls_abs_structure_details
;  291 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack            0.63(11)
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Cl  0.1484  0.1585
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P   0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Pr -0.2180  2.8214
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Pr1 Pr 0.1651(2) 0.9845(6) 0.9422(2) Uani 0.0084(8) 4 1 d . . .
  Pr2 Pr 0.3358(3) 0.4925(7) 0.9657(2) Uani 0.0124(9) 4 1 d . . .
  O1 O 0.2489(9) 0.256(6) 0.696(5) Uiso 0.002(2) 4 1 d . . .
  O2 O 0.2734(13) 0.760(9) 0.703(7) Uiso 0.018(3) 4 1 d . . .
  P P 0 0.4544(13) 0.9958(9) Uani 0.013(2) 2 1 d . . .
  O3 O 0 0.201(3) 0.955(5) Uani 0.023(5) 2 1 d . . .
  O4 O 0.9046(12) 0.566(2) 0.887(2) Uani 0.018(3) 4 1 d . . .
  O5 O 0 0.506(5) 0.257(2) Uani 0.020(5) 2 1 d . . .
  Cl Cl 0.5 0.060(6) 0.006(4) Uani 0.122(12) 2 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Pr1 Pr1 . 2_574 3.672(3) ?
  Pr1 Pr1 . 2_575 3.672(3) ?
  Pr1 Pr2 . . 3.641(5) ?
  Pr1 Pr2 . 1_565 3.715(5) ?
  Pr1 Pr2 . 2_564 3.925(4) ?
  Pr1 O1 . 1_565 2.40(3) ?
  Pr1 O1 . 2_565 2.33(3) ?
  Pr1 O2 . . 2.38(4) ?
  Pr1 O2 . 2_575 2.27(5) ?
  Pr1 P . . 3.787(7) ?
  Pr1 P . 1_565 3.506(7) ?
  Pr1 O3 . 1_565 2.511(9) ?
  Pr1 O4 . 4_655 2.624(14) ?
  Pr1 O4 . 4_665 3.521(14) ?
  Pr1 O5 . 1_556 3.98(2) ?
  Pr1 Cl . 2_565 3.350(19) ?
  Pr1 Cl . 2_566 3.95(2) ?
  Pr2 Pr2 . 2_564 3.684(3) ?
  Pr2 Pr2 . 2_565 3.684(3) ?
  Pr2 O1 . . 2.38(3) ?
  Pr2 O1 . 2_565 2.27(3) ?
  Pr2 O2 . . 2.33(5) ?
  Pr2 O2 . 2_565 2.47(4) ?
  Pr2 P . 2_564 3.499(5) ?
  Pr2 P . 2_565 3.779(5) ?
  Pr2 O3 . 2_565 4.00(2) ?
  Pr2 O4 . 3_464 3.504(12) ?
  Pr2 O4 . 3_465 2.636(12) ?
  Pr2 O4 . 4_655 3.224(16) ?
  Pr2 O5 . 2_565 2.478(8) ?
  Pr2 Cl . 1_556 3.33(3) ?
  Pr2 Cl . 1_566 3.95(3) ?
  O1 O2 . 1_545 2.91(6) ?
  O1 O2 . . 2.95(6) ?
  O1 O2 . 2_564 2.88(5) ?
  O1 O2 . 2_565 2.97(5) ?
  O1 P . . 3.886(19) ?
  O1 P . 2_564 3.89(2) ?
  O1 O3 . . 3.62(2) ?
  O1 O4 . 3_464 2.92(3) ?
  O1 O4 . 4_655 2.93(3) ?
  O1 O5 . 2_565 3.60(2) ?
  O1 Cl . 1_556 3.93(2) ?
  O1 Cl . 2_555 3.91(3) ?
  O2 P . 2_564 3.45(3) ?
  O2 O3 . 2_564 3.32(3) ?
  O2 O4 . 3_464 3.15(4) ?
  O2 O4 . 4_655 2.81(3) ?
  O2 O5 . 2_565 3.37(3) ?
  O2 Cl . 1_566 3.88(4) ?
  O2 Cl . 2_565 3.92(3) ?
  P O3 . . 1.496(19) ?
  P O4 . 1_455 1.548(15) ?
  P O4 . 4_655 1.548(15) ?
  P O5 . 1_556 1.549(16) ?
  O3 O4 . 1_445 3.92(2) ?
  O3 O4 . 1_455 2.50(2) ?
  O3 O4 . 4_645 3.92(2) ?
  O3 O4 . 4_655 2.50(2) ?
  O3 O5 . 1_556 2.50(3) ?
  O3 Cl . 2_555 3.02(4) ?
  O3 Cl . 2_556 3.55(4) ?
  O4 O4 . 4_755 2.51(2) ?
  O4 O5 . 1_655 3.892(18) ?
  O4 O5 . 1_656 2.516(18) ?
  O4 Cl . 2_665 3.35(3) ?
  O5 Cl . 2_555 3.60(4) ?
  O5 Cl . 2_565 2.91(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_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O3 P O4 . . 1_455 110.4(8) ?
  O3 P O4 . . 4_655 110.4(8) ?
  O3 P O5 . . 1_556 110.4(15) ?
  O4 P O4 1_455 . 4_655 108.3(8) ?
  O4 P O5 1_455 . 1_556 108.6(8) ?
  O4 P O5 4_655 . 1_556 108.6(8) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


