#------------------------------------------------------------------------------
#$Date: 2015-06-20 04:57:24 +0300 (Sat, 20 Jun 2015) $
#$Revision: 139446 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/08/2240852.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_2240852
loop_
_publ_author_name
'Ould Saleck, Ahmed'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'Mercier, Cyrille'
'Follet, Claudine'
'El Ammari, Lahcen'
_publ_section_title
;
 Crystal structure of alluaudite-type NaMg₃(HPO₄)₂(PO₄)
;
_journal_coeditor_code           WM5174
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1107/S205698901501155X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Na Mg3 (H P O4)2 (P O4)'
_chemical_formula_structural     'Mg3 Na (P O4) (H P O4)2'
_chemical_formula_sum            'H2 Mg3 Na O12 P3'
_chemical_formula_weight         382.85
_chemical_name_systematic
;
Sodium trimagnesium bis(hydrogen phosphate) phosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.805(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8064(6)
_cell_length_b                   12.0625(7)
_cell_length_c                   6.4969(4)
_cell_measurement_reflns_used    1291
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.502
_cell_measurement_theta_min      2.531
_cell_volume                     846.54(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0384
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.004
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+1.4203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1138
_reflns_number_total             1291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5174sup1.cf
_cod_data_source_block           I
_cod_database_code               2240852
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
Mg Mg1 0.0000 0.27947(7) 0.2500 0.00857(18) Uani d 1
Mg Mg2 0.29000(6) 0.66219(5) 0.37489(10) 0.00643(14) Uani d 1
Na Na1 0.5000 0.52321(14) 0.7500 0.0308(4) Uani d 1
P P1 0.0000 0.68659(5) 0.2500 0.00564(14) Uani d 1
P P2 0.28093(4) 0.38887(3) 0.38603(7) 0.00494(11) Uani d 1
O O1 0.03662(11) 0.75858(10) 0.4624(2) 0.0078(2) Uani d 1
O O2 0.10795(12) 0.61003(10) 0.2634(2) 0.0084(2) Uani d 1
O O3 0.34567(12) 0.32859(10) 0.6116(2) 0.0073(2) Uani d 1
O O4 0.14051(11) 0.40754(10) 0.3420(2) 0.0085(2) Uani d 1
H H4 0.1241 0.4816 0.3033 0.013 Uiso d 1
O O5 0.28443(11) 0.32046(10) 0.1916(2) 0.0068(2) Uani d 1
O O6 0.34273(12) 0.50140(10) 0.4000(2) 0.0076(2) Uani d 1
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Mg1 O3 8_455 7_556 104.23(8)
O3 Mg1 O1 8_455 6_565 86.53(5)
O3 Mg1 O1 7_556 6_565 78.23(5)
O3 Mg1 O1 8_455 5_566 78.23(5)
O3 Mg1 O1 7_556 5_566 86.53(5)
O1 Mg1 O1 6_565 5_566 155.13(8)
O3 Mg1 O4 8_455 2 83.70(5)
O3 Mg1 O4 7_556 2 170.20(5)
O1 Mg1 O4 6_565 2 108.38(5)
O1 Mg1 O4 5_566 2 89.53(5)
O3 Mg1 O4 8_455 . 170.20(5)
O3 Mg1 O4 7_556 . 83.70(5)
O1 Mg1 O4 6_565 . 89.53(5)
O1 Mg1 O4 5_566 . 108.38(5)
O4 Mg1 O4 2 . 89.05(7)
O6 Mg2 O3 . 6_565 85.88(5)
O6 Mg2 O2 . . 88.80(5)
O3 Mg2 O2 6_565 . 111.03(6)
O6 Mg2 O5 . 4 172.05(6)
O3 Mg2 O5 6_565 4 91.58(5)
O2 Mg2 O5 . 4 85.07(5)
O6 Mg2 O5 . 6_566 98.45(5)
O3 Mg2 O5 6_565 6_566 162.38(6)
O2 Mg2 O5 . 6_566 86.23(5)
O5 Mg2 O5 4 6_566 86.22(5)
O6 Mg2 O1 . 7_566 100.87(6)
O3 Mg2 O1 6_565 7_566 79.79(5)
O2 Mg2 O1 . 7_566 166.18(6)
O5 Mg2 O1 4 7_566 86.06(5)
O5 Mg2 O1 6_566 7_566 82.62(5)
O6 Na1 O6 . 2_656 166.85(10)
O6 Na1 O6 . 6_566 86.56(4)
O6 Na1 O6 2_656 6_566 91.84(4)
O6 Na1 O6 . 5_666 91.84(4)
O6 Na1 O6 2_656 5_666 86.56(4)
O6 Na1 O6 6_566 5_666 166.01(10)
O6 Na1 O3 . . 56.06(5)
O6 Na1 O3 2_656 . 111.84(7)
O6 Na1 O3 6_566 . 62.51(5)
O6 Na1 O3 5_666 . 105.27(6)
O6 Na1 O3 . 2_656 111.84(7)
O6 Na1 O3 2_656 2_656 56.06(5)
O6 Na1 O3 6_566 2_656 105.27(6)
O6 Na1 O3 5_666 2_656 62.51(5)
O3 Na1 O3 . 2_656 71.02(6)
O6 Na1 O1 . 8_566 118.48(6)
O6 Na1 O1 2_656 8_566 74.30(5)
O6 Na1 O1 6_566 8_566 84.97(5)
O6 Na1 O1 5_666 8_566 107.88(6)
O3 Na1 O1 . 8_566 146.62(4)
O3 Na1 O1 2_656 8_566 129.17(3)
O6 Na1 O1 . 7_566 74.30(5)
O6 Na1 O1 2_656 7_566 118.48(7)
O6 Na1 O1 6_566 7_566 107.88(6)
O6 Na1 O1 5_666 7_566 84.97(5)
O3 Na1 O1 . 7_566 129.17(3)
O3 Na1 O1 2_656 7_566 146.62(4)
O1 Na1 O1 8_566 7_566 51.46(6)
O1 P1 O1 2 . 111.21(10)
O1 P1 O2 2 2 111.07(7)
O1 P1 O2 . 2 108.34(7)
O1 P1 O2 2 . 108.34(7)
O1 P1 O2 . . 111.07(7)
O2 P1 O2 2 . 106.73(10)
O5 P2 O6 . . 111.03(7)
O5 P2 O3 . . 111.42(7)
O6 P2 O3 . . 108.82(7)
O5 P2 O4 . . 107.74(7)
O6 P2 O4 . . 108.99(7)
O3 P2 O4 . . 108.78(7)
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
Mg1 O3 8_455 2.1224(13) y
Mg1 O3 7_556 2.1224(13) ?
Mg1 O1 6_565 2.1312(12) y
Mg1 O1 5_566 2.1312(12) ?
Mg1 O4 2 2.1669(14) ?
Mg1 O4 . 2.1669(14) y
Mg2 O6 . 2.0234(13) y
Mg2 O3 6_565 2.0686(13) y
Mg2 O2 . 2.0696(14) y
Mg2 O5 4 2.0729(13) y
Mg2 O5 6_566 2.0955(13) y
Mg2 O1 7_566 2.1153(14) y
Na1 O6 . 2.2974(13) y
Na1 O6 2_656 2.2974(13) ?
Na1 O6 6_566 2.4386(13) ?
Na1 O6 5_666 2.4386(13) y
Na1 O3 . 2.8840(19) y
Na1 O3 2_656 2.8840(19) ?
Na1 O1 8_566 2.922(2) y
Na1 O1 7_566 2.922(2) ?
P1 O1 2 1.5372(12) y
P1 O1 . 1.5372(12) y
P1 O2 2 1.5476(13) y
P1 O2 . 1.5476(13) y
P2 O5 . 1.5234(12) y
P2 O6 . 1.5263(12) y
P2 O3 . 1.5349(13) y
P2 O4 . 1.5806(13) y
O4 H4 . 0.9269 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4 O2 0.93 1.57 2.4932(17) 173.7

_cod_database_fobs_code 2240852
