Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)
Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard; The Journal of Physical Chemistry B 108 (2004) 20011–; doi:10.1021/jp048592l

data_1506842
_publ_section_title
;
 Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites:&#x00A0;
 A2M7(PO4)12&#x00B7;4tren&#x00B7;A(H2O)16(with A = Li or Na and M = Al or
 Ga)
;
_journal_issue                   52
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              20011
_journal_paper_doi               10.1021/jp048592l
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C24 H116 Ga7 Li3 N16 O64 P12'
_chemical_formula_weight         2533.83
_chemical_name_common            'MIL-74 (Li2Ga7)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8395(2)
_cell_length_b                   16.8395(2)
_cell_length_c                   16.8395(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4775.16(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16841
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.256
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2580
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00051(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+5.8969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1196
_reflns_number_total             1255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp048592lsi20040331_082015.cif
_cod_data_source_block           lb540
_cod_database_code               1506842