Na~1.85~Mg~1.85~In~1.15~(PO~4~)~3~ and Ag~1.69~Mg~1.69~In~1.31~(PO~4~)~3~ with alluaudite-type structures
Ould Saleck, Ahmed; Assani, Abderrazzak; Saadi, Mohamed; Mercier, Cyrille; Follet, Claudine; El Ammari, Lahcen; Acta Crystallographica Section E 74 (2018) 1358–1361; doi:10.1107/S2056989018011799

data_2242613
_publ_section_title
;
 Na~1.85~Mg~1.85~In~1.15~(PO~4~)~3~ and Ag~1.69~Mg~1.69~In~1.31~(PO~4~)~3~
 with alluaudite-type structures
;
_journal_coeditor_code           WM5457
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1358
_journal_page_last               1361
_journal_paper_doi               10.1107/S2056989018011799
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Na1.85 Mg1.85 In1.15 (P O4)3'
_chemical_formula_moiety         'Na1.85 Mg1.85 In1.15 O12 P3'
_chemical_formula_structural     'Na1.85 Mg1.85 In1.15 (P O4)3'
_chemical_formula_sum            'In1.15 Mg1.85 Na1.85 O12 P3'
_chemical_formula_weight         504.46
_chemical_name_systematic
;
Sodium magnesium indium(III) tris(orthophosphate)
;
_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'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 114.555(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9796(13)
_cell_length_b                   12.6935(13)
_cell_length_c                   6.5239(7)
_cell_measurement_reflns_used    2076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.598
_cell_measurement_theta_min      2.463
_cell_volume                     902.33(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS2016 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_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  0.0264
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21364
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.598
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.713
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0243
_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/[\s^2^(Fo^2^)+(0.0082P)^2^+5.6344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2012
_reflns_number_total             2076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5457sup1.cif
_cod_data_source_block           I
_cod_database_code               2242613
_shelx_hkl_checksum              42665
_shelx_res_checksum              55782
_cod_database_fobs_code 2242613