Structure alterations in microporous (Mg,Fe)2Al4Si5O18 crystals induced by energetic heavy-ion irradiation
Miletich, Ronald; Diego Gatta, G.; Redhammer, Günther J.; Burchard, Michael; Meyer, Hans-Peter; Weikusat, Christian; Rotiroti, Nicola; Glasmacher, Ulrich A.; Trautmann, Christina; Neumann, Reinhard; Journal of Solid State Chemistry 183 (2010) 2372–2381; doi:10.1016/j.jssc.2010.07.038

data_1563503
_publ_section_title
;
 Structure alterations in microporous (Mg,Fe)2Al4Si5O18 crystals induced
 by energetic heavy-ion irradiation
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2372
_journal_page_last               2381
_journal_paper_doi               10.1016/j.jssc.2010.07.038
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Al1.93 Fe0.06 Mg1.94 Na0.05 O18.78 Si6.72'
_chemical_formula_weight         593.02
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c c 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            4
_cell_length_a                   17.076(1)
_cell_length_b                   9.735(1)
_cell_length_c                   9.341(1)
_cell_measurement_temperature    298(2)
_cell_volume                     1552.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20873
_diffrn_reflns_theta_full        36.36
_diffrn_reflns_theta_max         36.36
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.944
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1179
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0061(3)
_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   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                1264
_reflns_number_total             1641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2372.cif
_cod_data_source_block           cord_not_irrad_oct09
_cod_original_cell_volume        1552.9(2)
_cod_original_sg_symbol_H-M      Cccm
_cod_database_code               1563503