#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/63/2206312.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_2206312
loop_
_publ_author_name
'Messouri, Ibtissam'
'El Bali, Brahim'
'Capitelli, Francesco'
'Piniella, Juan F.'
'Lachkar, Mohammed'
'Slimani, Zineb'
_publ_section_title
;
 Diammonium tris[hexaaquamagnesium(II)]
 tetrakis[hydrogenphosphate(III)],
 (NH₄)₂[Mg(H₂O)₆]₃(HPO₃)₄
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i129
_journal_page_last               i131
_journal_paper_doi               10.1107/S160053680501723X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(N H4)2 [Mg (H2 O)6]3 (H P O3)4'
_chemical_formula_moiety         '2H4 N +, 3(H12 Mg O6), 4(H O3 P)'
_chemical_formula_structural     '(N H4)2 (Mg (H2 O)6)3 (H P O3)4'
_chemical_formula_sum            'H48 Mg3 N2 O30 P4'
_chemical_formula_weight         753.21
_chemical_name_common            'Ammonium magnesium phosphite 18-hydrate'
_chemical_name_systematic
;
Diammonium trimagnesium tetrakis[hydrogenphosphate(III)] octadecahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.377(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   34.330(3)
_cell_length_b                   7.0380(3)
_cell_length_c                   6.1666(3)
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      5.07
_cell_volume                     1489.51(16)
_computing_cell_refinement       EVALCCD
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Nonius, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and 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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4735
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0385P)²+0.6624P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1687
_reflns_number_total             1799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2206312
_cod_database_fobs_code          2206312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_type_symbol
P1 0.047588(10) 0.0000 0.34406(6) 0.01405(11) Uani d S 1 P
P2 0.204833(11) 0.5000 0.37833(6) 0.01539(11) Uani d S 1 P
Mg1 0.166919(14) 0.0000 0.75159(8) 0.01693(13) Uani d S 1 Mg
Mg2 0.0000 0.5000 0.0000 0.01638(16) Uani d S 1 Mg
O1 0.05798(2) 0.17990(11) 0.47012(12) 0.02087(18) Uani d . 1 O
O2 0.06427(3) 0.0000 0.11689(17) 0.0219(2) Uani d S 1 O
O3 0.16056(3) 0.5000 0.40510(19) 0.0238(3) Uani d S 1 O
O4 0.21869(2) 0.31952(12) 0.26747(13) 0.02258(19) Uani d . 1 O
O5 0.19134(3) 0.0000 0.44310(19) 0.0224(2) Uani d S 1 O
O6 0.20496(2) -0.21016(14) 0.84966(15) 0.0255(2) Uani d . 1 O
O7 0.14077(4) 0.0000 1.0523(2) 0.0379(4) Uani d S 1 O
O8 0.12952(3) 0.21956(13) 0.65128(14) 0.02337(19) Uani d . 1 O
O9 -0.03569(3) 0.29247(13) 0.12762(15) 0.0267(2) Uani d . 1 O
O10 0.03689(4) 0.5000 0.2665(2) 0.0309(3) Uani d S 1 O
N1 0.11722(5) 0.5000 0.0148(3) 0.0328(4) Uani d S 1 N
H1 0.0120(5) 0.0000 0.315(3) 0.019(5) Uiso d S 1 H
H2 0.2201(6) 0.5000 0.567(3) 0.022(5) Uiso d S 1 H
H5 0.2033(5) -0.098(2) 0.388(3) 0.041(5) Uiso d . 1 H
H61 0.2253(6) -0.211(3) 0.807(3) 0.042(5) Uiso d . 1 H
H62 0.2060(5) -0.255(2) 0.968(3) 0.038(5) Uiso d . 1 H
H71 0.1513(8) 0.0000 1.154(4) 0.038(7) Uiso d S 1 H
H72 0.1162(7) 0.0000 1.087(4) 0.035(6) Uiso d S 1 H
H81 0.1400(5) 0.286(3) 0.577(3) 0.036(5) Uiso d . 1 H
H82 0.1092(5) 0.198(2) 0.603(2) 0.031(4) Uiso d . 1 H
H91 -0.0430(5) 0.195(3) 0.055(3) 0.039(4) Uiso d . 1 H
H92 -0.0394(5) 0.737(3) 0.243(3) 0.045(5) Uiso d . 1 H
H100 0.0418(5) 0.403(3) 0.344(3) 0.040(4) Uiso d . 1 H
H110 0.1314(7) 0.5000 0.140(4) 0.037(6) Uiso d S 1 H
H112 0.1230(5) 0.602(3) -0.060(3) 0.055(5) Uiso d . 1 H
H113 0.0913(10) 0.5000 0.046(5) 0.069(9) Uiso d S 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 P1 O1 6 . 112.41(6) yes
O1 P1 O2 6 . 112.33(4) ?
O1 P1 O2 . . 112.33(4) yes
O1 P1 H1 6 . 107.1(4) yes
O1 P1 H1 . . 107.1(4) ?
O2 P1 H1 . . 105.0(9) yes
O4 P2 O4 6_565 . 112.92(6) yes
O4 P2 O3 6_565 . 111.67(4) ?
O4 P2 O3 . . 111.67(4) yes
O4 P2 H2 6_565 . 106.6(4) ?
O4 P2 H2 . . 106.6(4) yes
O3 P2 H2 . . 106.8(9) yes
O6 Mg1 O6 6 . 92.10(6) ?
O6 Mg1 O7 6 . 91.29(4) ?
O6 Mg1 O7 . . 91.29(4) ?
O6 Mg1 O8 6 6 178.34(4) ?
O6 Mg1 O8 . 6 86.36(4) ?
O7 Mg1 O8 . 6 89.35(4) ?
O6 Mg1 O8 6 . 86.36(4) ?
O6 Mg1 O8 . . 178.34(4) ?
O7 Mg1 O8 . . 89.35(4) ?
O8 Mg1 O8 6 . 95.18(6) ?
O6 Mg1 O5 6 . 90.11(4) ?
O6 Mg1 O5 . . 90.11(4) ?
O7 Mg1 O5 . . 177.98(6) ?
O8 Mg1 O5 6 . 89.29(4) ?
O8 Mg1 O5 . . 89.29(4) ?
O10 Mg2 O10 . 5_565 180.00(7) ?
O10 Mg2 O9 . 5_565 86.84(4) ?
O10 Mg2 O9 5_565 5_565 93.16(4) ?
O10 Mg2 O9 . 2 86.84(4) ?
O10 Mg2 O9 5_565 2 93.16(4) ?
O9 Mg2 O9 5_565 2 89.55(5) ?
O10 Mg2 O9 . . 93.16(4) ?
O10 Mg2 O9 5_565 . 86.84(4) ?
O9 Mg2 O9 5_565 . 180.00(4) ?
O9 Mg2 O9 2 . 90.45(5) ?
O10 Mg2 O9 . 6_565 93.16(4) ?
O10 Mg2 O9 5_565 6_565 86.84(4) ?
O9 Mg2 O9 5_565 6_565 90.45(5) ?
O9 Mg2 O9 2 6_565 180.00(4) ?
O9 Mg2 O9 . 6_565 89.55(5) ?
Mg1 O5 H5 . . 123.7(10) ?
Mg1 O6 H61 . . 119.7(14) ?
Mg1 O6 H62 . . 124.8(12) ?
H61 O6 H62 . . 106.9(18) ?
Mg1 O7 H71 . . 124(2) ?
Mg1 O7 H72 . . 131.0(15) ?
H71 O7 H72 . . 105(2) ?
Mg1 O8 H81 . . 109.7(13) ?
Mg1 O8 H82 . . 121.2(13) ?
H81 O8 H82 . . 109.1(17) ?
Mg2 O9 H91 . . 122.4(11) ?
Mg2 O10 H100 . . 124.3(11) ?
H110 N1 H112 . . 109.0(14) ?
H110 N1 H113 . . 109(2) ?
H112 N1 H113 . . 110.0(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
P1 O1 6 1.5235(8) no
P1 O1 . 1.5235(8) yes
P1 O2 . 1.5261(11) yes
P1 H1 . 1.232(18) yes
P2 O4 6_565 1.5240(8) no
P2 O4 . 1.5240(8) yes
P2 O3 . 1.5328(11) yes
P2 H2 . 1.267(19) yes
Mg1 O6 6 2.0545(9) no
Mg1 O6 . 2.0545(9) yes
Mg1 O7 . 2.0793(13) yes
Mg1 O8 6 2.0929(9) no
Mg1 O8 . 2.0929(9) yes
Mg1 O5 . 2.0973(12) yes
Mg2 O10 . 2.0504(12) yes
Mg2 O10 5_565 2.0504(12) no
Mg2 O9 5_565 2.0737(9) no
Mg2 O9 2 2.0737(9) no
Mg2 O9 . 2.0737(9) yes
Mg2 O9 6_565 2.0737(9) no
O5 H5 . 0.874(17) no
O6 H61 . 0.753(19) no
O6 H62 . 0.798(19) no
O7 H71 . 0.71(3) no
O7 H72 . 0.87(3) no
O8 H81 . 0.751(19) no
O8 H82 . 0.766(17) no
O9 H91 . 0.85(2) no
O10 H100 . 0.848(17) no
N1 H110 . 0.90(3) no
N1 H112 . 0.87(2) no
N1 H113 . 0.91(3) 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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H81 O3 . 0.751(19) 1.983(19) 2.7227(12) 168.2(18)
O8 H82 O1 . 0.766(17) 1.927(18) 2.6883(12) 172.5(18)
O10 H100 O1 . 0.848(17) 1.833(18) 2.6707(10) 169.2(16)
N1 H110 O3 . 0.90(3) 1.90(3) 2.799(2) 179(2)
O5 H5 O4 6 0.874(17) 1.812(17) 2.6758(10) 169.0(16)
O6 H62 O4 6_556 0.798(19) 1.938(19) 2.7193(12) 166.0(17)
O6 H61 O4 4_546 0.753(19) 1.999(19) 2.7436(12) 170.3(19)
O7 H71 O5 1_556 0.71(3) 2.23(3) 2.9363(19) 172(3)
O7 H72 O2 1_556 0.87(3) 1.80(3) 2.6657(18) 172(2)
O9 H91 O2 2 0.85(2) 1.87(2) 2.7207(12) 173.0(17)
N1 H112 O8 6_564 0.87(2) 2.20(2) 3.0242(17) 157.3(17)
