Crystal structure of alluaudite-type NaMg~3~(HPO~4~)~2~(PO~4~)
Ould Saleck, Ahmed; Assani, Abderrazzak; Saadi, Mohamed; Mercier, Cyrille; Follet, Claudine; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) 813–815; doi:10.1107/S205698901501155X

data_2240852
_publ_section_title
;
 Crystal structure of alluaudite-type NaMg~3~(HPO~4~)~2~(PO~4~)
;
_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       '\f and \w 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
;
(<i>SADABS</i>; 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/[\s^2^(Fo^2^)+(0.0362P)^2^+1.4203P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
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_cod_data_source_block           I
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_shelx_hkl_checksum              19864
_shelx_res_checksum              39894
_shelxl_version_number           .2013
_cod_database_fobs_code 2240852