Silver trimagnesium phosphate bis(hydrogenphosphate), AgMg~3~(PO~4~)(HPO~4~)~2~, with an alluaudite-like structure
Assani, Abderrazzak; Saadi, Mohamed; Zriouil, Mohammed; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) i5–; doi:10.1107/S1600536810053304

data_2228707
_publ_section_title
;
 Silver trimagnesium phosphate bis(hydrogenphosphate),
 AgMg~3~(PO~4~)(HPO~4~)~2~, with an alluaudite-like structure
;
_journal_coeditor_code           FJ2371
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i5
_journal_paper_doi               10.1107/S1600536810053304
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ag Mg3 (P O4) (H P O4)2'
_chemical_formula_moiety         'Ag H2 Mg3 O12 P3'
_chemical_formula_sum            'Ag H2 Mg3 O12 P3'
_chemical_formula_weight         467.73
_chemical_name_systematic
;
Silver trimagnesium phosphate bis(hydrogenphosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.812(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9126(5)
_cell_length_b                   12.1197(6)
_cell_length_c                   6.4780(3)
_cell_measurement_reflns_used    2330
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.01
_cell_measurement_theta_min      2.51
_cell_volume                     855.66(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10680
_diffrn_reflns_theta_full        38.01
_diffrn_reflns_theta_max         38.01
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.631
_refine_diff_density_min         -1.275
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+1.8049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1998
_reflns_number_total             2330
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228707
_cod_database_fobs_code          2228707