Na~7~Mg~13~Nd(PO~4~)~12~
Jerbi, Hasna; Hidouri, Mourad; Mongi, Ben Amara; Acta Crystallographica Section E 68 (2012) i44–; doi:10.1107/S1600536812017850

data_2235281
_publ_section_title
;
 Na~7~Mg~13~Nd(PO~4~)~12~
;
_journal_coeditor_code           WM2593
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i44
_journal_paper_doi               10.1107/S1600536812017850
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na7 Mg13 Nd (P O4)12'
_chemical_formula_moiety         'Mg13 Na7 Nd O48 P12'
_chemical_formula_sum            'Mg13 Na7 Nd O48 P12'
_chemical_formula_weight         1760.84
_chemical_melting_point          1007
_chemical_name_systematic
;
heptasodium tridecamagnesium neodymium dodecakisphosphate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.301(3)
_cell_length_b                   15.461(4)
_cell_length_c                   23.384(6)
_cell_measurement_reflns_used    44599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2.38
_cell_volume                     3724.2(17)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44522
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.366
_refine_diff_density_min         -2.231
_refine_ls_abs_structure_details 'Flack (1983), 5847 Friedel pairs'
_refine_ls_abs_structure_Flack   0.257(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+42.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                8244
_reflns_number_total             11948
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2593.cif
_cod_data_source_block           I
_cod_database_code               2235281
_cod_database_fobs_code          2235281