#------------------------------------------------------------------------------
#$Date: 2019-06-20 15:47:54 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551721.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_1551721
loop_
_publ_author_name
'ENNACEUR, Nasreddine'
'JARRAYA, Khaled'
'LEDOUX-RAK, Isabelle'
'GUIBLIN, Nicolas'
'MHIRI, Tahar'
_publ_section_title
;
 X-ray Single-Crystal Analysis of Na2H[(P0.52As0.48)O4]·7H2O
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              29
_journal_paper_doi               10.2116/xraystruct.27.29
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'H15 As0.48 Na2 O11 P0.52'
_chemical_formula_sum            'As0.48 H15 Na2 O11 P0.52'
_chemical_formula_weight         288.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.530(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3250(7)
_cell_length_b                   11.0063(8)
_cell_length_c                   10.5602(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1078.79(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8483
_diffrn_reflns_theta_full        27.595
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            translucide
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             594.032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.56
_refine_diff_density_min         -2.88
_refine_ls_extinction_coef       124(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0918
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0027712
_refine_ls_shift/su_mean         0.0000777
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.53P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0803
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                6310
_reflns_number_total             0
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0425
_oxford_refine_ls_scale          0.5733(11)
_oxford_reflns_number_all        8483
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            27_29_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'H15 As0.48 Na2 O11 P0.52'
_cod_database_code               1551721
_iucr_refine_instruction_details_constraints
;
#
# Punched on 28/01/11 at 11:19:50
#
#LIST     12                                                                    
FULL EXTPARAM X'S U'S 
CONT AS(1, OCC) UNTIL P(1) 
EQUIV AS(1,X'S,U'S) UNTIL P(1) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 28/01/11 at 11:19:50
#
#LIST     16                                                                    
SUM 0.0001 AS(1,OCC) UNTIL P(1) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_occupancy
As1 As -0.102393(14) 0.735252(14) 0.604215(14) 0.0151 0.4770(17) Uani P
P1 P -0.102393(14) 0.735252(14) 0.604215(14) 0.0151 0.5177(17) Uani P
Na Na 0.36519(9) 0.89536(7) 0.52150(7) 0.0287 1.0000 Uani .
Na1 Na 0.35632(9) 0.60274(7) 0.52270(7) 0.0310 1.0000 Uani .
O6 O 0.52007(15) 0.74608(12) 0.44427(12) 0.0319 1.0000 Uani .
O4 O -0.09894(15) 0.75162(11) 0.45399(11) 0.0290 1.0000 Uani .
O8 O 0.19688(16) 0.48699(12) 0.63104(12) 0.0309 1.0000 Uani .
O7 O 0.41047(17) 1.03642(13) 0.36446(13) 0.0332 1.0000 Uani .
O1 O -0.06215(16) 0.59058(13) 0.63769(13) 0.0325 1.0000 Uani .
O2 O -0.26051(14) 0.74721(11) 0.64747(12) 0.0275 1.0000 Uani .
O11 O 0.30632(15) 0.74990(12) 0.68513(12) 0.0306 1.0000 Uani .
O10 O 0.19650(15) 0.75052(12) 0.40590(12) 0.0353 1.0000 Uani .
O3 O 0.01229(15) 0.81957(13) 0.68383(12) 0.0292 1.0000 Uani .
O9 O 0.42609(17) 0.47731(13) 0.35273(13) 0.0361 1.0000 Uani .
O5 O 0.18231(16) 1.00579(12) 0.61022(13) 0.0335 1.0000 Uani .
H61 H 0.5971 0.7390 0.4880 0.0483 1.0000 Uiso .
H111 H 0.3490 0.7440 0.7545 0.0467 1.0000 Uiso .
H11 H 0.0191 0.5706 0.6324 0.0491 1.0000 Uiso .
H81 H 0.1721 0.4199 0.6077 0.0472 1.0000 Uiso .
H71 H 0.4071 1.0045 0.2957 0.0492 1.0000 Uiso .
H91 H 0.3709 0.4242 0.3287 0.0534 1.0000 Uiso .
H51 H 0.1488 1.0683 0.5845 0.0506 1.0000 Uiso .
H82 H 0.2278 0.4891 0.7072 0.0470 1.0000 Uiso .
H72 H 0.3665 1.0955 0.3468 0.0504 1.0000 Uiso .
H112 H 0.2227 0.7668 0.6861 0.0456 1.0000 Uiso .
H62 H 0.5302 0.7314 0.3694 0.0498 1.0000 Uiso .
H92 H 0.4288 0.5172 0.2881 0.0549 1.0000 Uiso .
H101 H 0.2136 0.7493 0.3311 0.0529 1.0000 Uiso .
H102 H 0.1101 0.7504 0.4119 0.0543 1.0000 Uiso .
H52 H 0.1157 0.9566 0.6209 0.0511 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
As 0.0499 2.0058 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.7972
2.5310 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 . As1 O1 . 107.00(7) yes
O4 . As1 O2 . 112.53(7) yes
O1 . As1 O2 . 102.37(7) yes
O4 . As1 O3 . 112.39(7) yes
O1 . As1 O3 . 108.59(7) yes
O2 . As1 O3 . 113.20(7) yes
O4 . P1 O1 . 107.00(7) yes
O4 . P1 O2 . 112.53(7) yes
O1 . P1 O2 . 102.37(7) yes
O4 . P1 O3 . 112.39(7) yes
O1 . P1 O3 . 108.59(7) yes
O2 . P1 O3 . 113.20(7) yes
O7 2_676 Na0 Na0 2_676 42.28(4) yes
O7 2_676 Na0 O6 . 82.03(5) yes
Na0 2_676 Na0 O6 . 86.69(5) yes
O7 2_676 Na0 O7 . 86.60(5) yes
Na0 2_676 Na0 O7 . 44.32(4) yes
O6 . Na0 O7 . 93.34(6) yes
O7 2_676 Na0 O11 . 95.32(5) yes
Na0 2_676 Na0 O11 . 137.58(5) yes
O6 . Na0 O11 . 88.58(5) yes
O7 . Na0 O11 . 177.46(6) yes
O7 2_676 Na0 O10 . 156.72(6) yes
Na0 2_676 Na0 O10 . 142.75(5) yes
O6 . Na0 O10 . 76.39(5) yes
O7 . Na0 O10 . 103.13(5) yes
O11 . Na0 O10 . 75.69(5) yes
O7 2_676 Na0 O5 . 105.34(6) yes
Na0 2_676 Na0 O5 . 105.68(5) yes
O6 . Na0 O5 . 167.39(6) yes
O7 . Na0 O5 . 97.26(6) yes
O11 . Na0 O5 . 80.64(5) yes
O10 . Na0 O5 . 94.49(6) yes
O9 2_666 Na1 Na1 2_666 42.11(4) yes
O9 2_666 Na1 O6 . 84.32(5) yes
Na1 2_666 Na1 O6 . 81.92(5) yes
O9 2_666 Na1 O8 . 94.21(6) yes
Na1 2_666 Na1 O8 . 103.95(5) yes
O6 . Na1 O8 . 169.50(6) yes
O9 2_666 Na1 O11 . 93.74(5) yes
Na1 2_666 Na1 O11 . 135.39(5) yes
O6 . Na1 O11 . 88.69(5) yes
O8 . Na1 O11 . 81.02(5) yes
O9 2_666 Na1 O10 . 158.51(6) yes
Na1 2_666 Na1 O10 . 141.09(5) yes
O6 . Na1 O10 . 76.50(5) yes
O8 . Na1 O10 . 102.87(6) yes
O11 . Na1 O10 . 76.43(5) yes
O9 2_666 Na1 O9 . 85.72(5) yes
Na1 2_666 Na1 O9 . 43.60(4) yes
O6 . Na1 O9 . 83.84(5) yes
O8 . Na1 O9 . 106.44(6) yes
O11 . Na1 O9 . 172.53(6) yes
O10 . Na1 O9 . 101.54(5) yes
Na0 . O6 Na1 . 84.74(5) yes
Na0 . O6 H61 . 113.6 no
Na1 . O6 H61 . 107.2 no
Na0 . O6 H62 . 126.5 no
Na1 . O6 H62 . 109.8 no
H61 . O6 H62 . 110.4 no
Na1 . O8 H81 . 121.8 no
Na1 . O8 H82 . 106.4 no
H81 . O8 H82 . 112.6 no
Na0 . O7 Na0 2_676 93.40(5) yes
Na0 . O7 H71 . 110.9 no
Na0 2_676 O7 H71 . 122.6 no
Na0 . O7 H72 . 126.5 no
Na0 2_676 O7 H72 . 105.6 no
H71 . O7 H72 . 100.0 no
As1 . O1 H11 . 116.5 no
P1 . O1 H11 . 116.5 no
Na1 . O11 Na0 . 82.37(5) yes
Na1 . O11 H111 . 118.5 no
Na0 . O11 H111 . 124.8 no
Na1 . O11 H112 . 114.5 no
Na0 . O11 H112 . 98.1 no
H111 . O11 H112 . 113.9 no
Na1 . O10 Na0 . 81.54(5) yes
Na1 . O10 H101 . 107.9 no
Na0 . O10 H101 . 108.1 no
Na1 . O10 H102 . 121.1 no
Na0 . O10 H102 . 123.3 no
H101 . O10 H102 . 111.1 no
Na1 . O9 Na1 2_666 94.28(5) yes
Na1 . O9 H91 . 116.3 no
Na1 2_666 O9 H91 . 112.1 no
Na1 . O9 H92 . 110.4 no
Na1 2_666 O9 H92 . 123.3 no
H91 . O9 H92 . 101.4 no
Na0 . O5 H51 . 125.9 no
Na0 . O5 H52 . 107.0 no
H51 . O5 H52 . 109.5 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
As1 O4 . 1.6000(12) yes
As1 O1 . 1.6660(14) yes
As1 O2 . 1.5906(13) yes
As1 O3 . 1.5932(14) yes
P1 O4 . 1.6000(12) yes
P1 O1 . 1.6660(14) yes
P1 O2 . 1.5906(13) yes
P1 O3 . 1.5932(14) yes
Na0 O7 2_676 2.4300(17) yes
Na0 Na0 2_676 3.4717(16) yes
Na0 O6 . 2.3827(16) yes
Na0 O7 . 2.3396(16) yes
Na0 O11 . 2.4563(15) yes
Na0 O10 . 2.4771(16) yes
Na0 O5 . 2.3604(16) yes
Na1 O9 2_666 2.4717(17) yes
Na1 Na1 2_666 3.5738(16) yes
Na1 O6 . 2.3980(16) yes
Na1 O8 . 2.3389(16) yes
Na1 O11 . 2.4366(15) yes
Na1 O10 . 2.4564(16) yes
Na1 O9 . 2.4033(16) yes
O6 H61 . 0.819 no
O6 H62 . 0.822 no
O8 H81 . 0.805 no
O8 H82 . 0.828 no
O7 H71 . 0.804 no
O7 H72 . 0.782 no
O1 H11 . 0.796 no
O11 H111 . 0.802 no
O11 H112 . 0.803 no
O10 H101 . 0.821 no
O10 H102 . 0.814 no
O9 H91 . 0.804 no
O9 H92 . 0.814 no
O5 H51 . 0.793 no
O5 H52 . 0.840 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O6 H61 O2 1_655 157.67(10) 0.8190(13) 2.0438(13) 2.819 yes
O11 H111 O4 4_565 162.46(11) 0.8022(13) 2.1161(12) 2.891 yes
O1 H11 O8 . 166.58(11) 0.7961(14) 1.8974(15) 2.678 yes
O8 H81 O4 2_566 177.58(11) 0.8051(13) 2.0901(13) 2.895 yes
O7 H71 O1 4_564 168.16(11) 0.8042(13) 2.0137(13) 2.806 yes
O9 H91 O2 2_566 152.89(10) 0.8037(14) 2.1753(13) 2.914 yes
O5 H51 O4 2_576 166.75(11) 0.7930(13) 2.0668(13) 2.844 yes
O8 H82 O5 3_546 174.60(10) 0.8279(13) 2.0355(14) 2.861 yes
O7 H72 O2 2_576 164.46(10) 0.7816(14) 1.9973(13) 2.758 yes
O11 H112 O3 . 176.61(10) 0.8026(14) 2.0442(14) 2.846 yes
O6 H62 O3 4_564 167.80(11) 0.8219(13) 2.0292(13) 2.838 yes
O9 H92 O3 4_564 150.24(10) 0.8138(14) 2.2832(14) 3.017 yes
O10 H101 O2 4_564 175.32(10) 0.8206(13) 1.9777(12) 2.796 yes
O10 H102 O4 . 171.91(10) 0.8140(14) 2.0410(14) 2.849 yes
O5 H52 O3 . 160.87(10) 0.8402(14) 1.9412(13) 2.749 yes
