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#$Date: 2021-06-15 11:46:02 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563503
loop_
_publ_author_name
'Miletich, Ronald'
'Diego Gatta, G.'
'Redhammer, Günther J.'
'Burchard, Michael'
'Meyer, Hans-Peter'
'Weikusat, Christian'
'Rotiroti, Nicola'
'Glasmacher, Ulrich A.'
'Trautmann, Christina'
'Neumann, Reinhard'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z-1/2'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al11 Al 0.2500 0.2500 0.25015(5) 0.00586(15) Uani 0.968(3) 2 d SP . .
Si16 Si 0.0000 0.5000 0.2500 0.0047(2) Uani 0.959(4) 4 d SP . .
Si21 Si 0.19261(2) 0.07799(5) 0.0000 0.00454(14) Uani 0.966(3) 2 d SP . .
AL26 Si 0.05080(3) 0.30791(5) 0.0000 0.00847(16) Uani 0.946(4) 2 d SP . .
Si23 Si -0.13519(2) 0.23732(5) 0.0000 0.00479(15) Uani 0.968(3) 2 d SP . .
Mg Mg 0.16260(3) 0.5000 0.2500 0.0064(2) Uani 0.971(3) 2 d SP . .
Fe Fe 0.16260(3) 0.5000 0.2500 0.0064(2) Uani 0.029(3) 2 d SP . .
O11 O 0.24729(5) 0.10312(8) 0.14108(9) 0.00957(19) Uani 1 1 d . . .
O16 O 0.06223(4) 0.41615(8) 0.15105(8) 0.00957(19) Uani 1 1 d . . .
O13 O -0.17323(4) 0.31006(8) 0.14145(9) 0.00960(19) Uani 1 1 d . . .
O21 O 0.12243(7) 0.18462(12) 0.0000 0.0132(3) Uani 1 2 d S . .
O26 O -0.04304(6) 0.24768(13) 0.0000 0.0135(3) Uani 1 2 d S . .
O23 O -0.16459(7) 0.07961(13) 0.0000 0.0132(3) Uani 1 2 d S . .
OW1 O 0.0000 0.0000 0.2500 0.366(17) Uani 0.78(2) 4 d SP . .
Na Na 0.0000 0.0000 0.0000 0.030(10) Uiso 0.047(6) 4 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Al11 O11 109.09(6) . 6
O11 Al11 O13 94.77(4) . 7
O11 Al11 O13 125.85(4) 6 7
O11 Al11 O13 125.85(4) . 4
O11 Al11 O13 94.77(4) 6 4
O13 Al11 O13 109.60(6) 7 4
O11 Al11 Mg 47.11(3) . 6
O11 Al11 Mg 132.84(3) 6 6
O13 Al11 Mg 47.66(3) 7 6
O13 Al11 Mg 132.39(3) 4 6
O11 Al11 Fe 47.11(3) . 6
O11 Al11 Fe 132.84(3) 6 6
O13 Al11 Fe 47.66(3) 7 6
O13 Al11 Fe 132.39(3) 4 6
Mg Al11 Fe 0.0 6 6
O11 Al11 Mg 132.84(3) . .
O11 Al11 Mg 47.11(3) 6 .
O13 Al11 Mg 132.39(3) 7 .
O13 Al11 Mg 47.66(3) 4 .
Mg Al11 Mg 179.95(2) 6 .
Fe Al11 Mg 179.95(2) 6 .
O16 Si16 O16 98.50(5) 3_565 .
O16 Si16 O16 119.80(6) 3_565 2_565
O16 Si16 O16 110.80(6) . 2_565
O16 Si16 O16 110.80(6) 3_565 4
O16 Si16 O16 119.80(6) . 4
O16 Si16 O16 98.50(5) 2_565 4
O16 Si16 Mg 49.25(3) 3_565 .
O16 Si16 Mg 49.25(3) . .
O16 Si16 Mg 130.75(3) 2_565 .
O16 Si16 Mg 130.75(3) 4 .
O16 Si16 Mg 130.75(3) 3_565 2_565
O16 Si16 Mg 130.75(3) . 2_565
O16 Si16 Mg 49.25(3) 2_565 2_565
O16 Si16 Mg 49.25(3) 4 2_565
Mg Si16 Mg 180.0 . 2_565
O16 Si16 Fe 130.75(3) 3_565 2_565
O16 Si16 Fe 130.75(3) . 2_565
O16 Si16 Fe 49.25(3) 2_565 2_565
O16 Si16 Fe 49.25(3) 4 2_565
Mg Si16 Fe 180.0 . 2_565
Mg Si16 Fe 0.0 2_565 2_565
O21 Si21 O23 113.58(6) . 9
O21 Si21 O11 109.51(4) . .
O23 Si21 O11 108.25(4) 9 .
O21 Si21 O11 109.51(4) . 10
O23 Si21 O11 108.25(4) 9 10
O11 Si21 O11 107.56(6) . 10
O21 Si21 Na 53.90(5) . .
O23 Si21 Na 59.68(4) 9 .
O11 Si21 Na 126.20(3) . .
O11 Si21 Na 126.20(3) 10 .
O26 AL26 O21 115.45(7) . .
O26 AL26 O16 107.92(4) . .
O21 AL26 O16 109.75(4) . .
O26 AL26 O16 107.92(4) . 10
O21 AL26 O16 109.75(4) . 10
O16 AL26 O16 105.57(6) . 10
O26 AL26 Na 53.76(4) . .
O21 AL26 Na 61.68(4) . .
O16 AL26 Na 127.01(3) . .
O16 AL26 Na 127.01(3) 10 .
O26 Si23 O23 111.77(7) . .
O26 Si23 O13 111.66(4) . .
O23 Si23 O13 106.76(4) . .
O26 Si23 O13 111.66(4) . 10
O23 Si23 O13 106.76(4) . 10
O13 Si23 O13 107.95(6) . 10
O26 Si23 Na 48.69(5) . .
O23 Si23 Na 63.08(4) . .
O13 Si23 Na 125.99(3) . .
O13 Si23 Na 125.99(3) 10 .
O11 Mg O11 85.78(5) 8 6
O11 Mg O16 172.57(3) 8 .
O11 Mg O16 101.41(3) 6 .
O11 Mg O16 101.41(3) 8 3_565
O11 Mg O16 172.57(3) 6 3_565
O16 Mg O16 71.47(4) . 3_565
O11 Mg O13 97.05(3) 8 4
O11 Mg O13 75.62(3) 6 4
O16 Mg O13 86.65(3) . 4
O16 Mg O13 101.40(3) 3_565 4
O11 Mg O13 75.62(3) 8 2_565
O11 Mg O13 97.05(3) 6 2_565
O16 Mg O13 101.40(3) . 2_565
O16 Mg O13 86.65(3) 3_565 2_565
O13 Mg O13 170.16(5) 4 2_565
O11 Mg Si16 137.11(2) 8 .
O11 Mg Si16 137.11(2) 6 .
O16 Mg Si16 35.73(2) . .
O16 Mg Si16 35.73(2) 3_565 .
O13 Mg Si16 94.92(2) 4 .
O13 Mg Si16 94.92(2) 2_565 .
O11 Mg Al11 37.79(2) 8 3_565
O11 Mg Al11 91.39(3) 6 3_565
O16 Mg Al11 138.91(2) . 3_565
O16 Mg Al11 95.45(2) 3_565 3_565
O13 Mg Al11 134.44(3) 4 3_565
O13 Mg Al11 37.83(2) 2_565 3_565
Si16 Mg Al11 121.516(8) . 3_565
O11 Mg Al11 91.39(3) 8 .
O11 Mg Al11 37.79(2) 6 .
O16 Mg Al11 95.45(2) . .
O16 Mg Al11 138.91(2) 3_565 .
O13 Mg Al11 37.83(2) 4 .
O13 Mg Al11 134.44(3) 2_565 .
Si16 Mg Al11 121.516(8) . .
Al11 Mg Al11 116.967(17) 3_565 .
Si21 O11 Al11 127.23(5) . .
Si21 O11 Fe 137.56(5) . 6
Al11 O11 Fe 95.10(4) . 6
Si21 O11 Mg 137.56(5) . 6
Al11 O11 Mg 95.10(4) . 6
Fe O11 Mg 0.000(18) 6 6
Si16 O16 AL26 132.73(5) . .
Si16 O16 Mg 95.02(4) . .
AL26 O16 Mg 131.90(4) . .
Si23 O13 Al11 128.22(5) . 7_455
Si23 O13 Fe 137.05(5) . 2_565
Al11 O13 Fe 94.51(4) 7_455 2_565
Si23 O13 Mg 137.05(5) . 2_565
Al11 O13 Mg 94.51(4) 7_455 2_565
Fe O13 Mg 0.0 2_565 2_565
Si21 O21 AL26 176.44(9) . .
Si21 O21 Na 98.42(6) . .
AL26 O21 Na 85.14(5) . .
Si23 O26 AL26 163.57(9) . .
Si23 O26 Na 103.28(6) . .
AL26 O26 Na 93.15(5) . .
Si21 O23 Si23 179.22(9) 9 .
Si21 O23 Na 91.91(5) 9 .
Si23 O23 Na 87.31(5) . .
Na OW1 Na 180.0 3 .
OW1 Na OW1 180.0 9 .
OW1 Na O26 90.0 9 9
OW1 Na O26 90.0 . 9
OW1 Na O26 90.0 9 .
OW1 Na O26 90.0 . .
O26 Na O26 180.00(5) 9 .
OW1 Na O21 90.0 9 9
OW1 Na O21 90.0 . 9
O26 Na O21 66.26(3) 9 9
O26 Na O21 113.74(3) . 9
OW1 Na O21 90.0 9 .
OW1 Na O21 90.0 . .
O26 Na O21 113.74(3) 9 .
O26 Na O21 66.26(3) . .
O21 Na O21 180.00(5) 9 .
OW1 Na O23 90.0 9 9
OW1 Na O23 90.0 . 9
O26 Na O23 57.63(3) 9 9
O26 Na O23 122.37(3) . 9
O21 Na O23 123.90(3) 9 9
O21 Na O23 56.10(3) . 9
OW1 Na O23 90.0 9 .
OW1 Na O23 90.0 . .
O26 Na O23 122.37(3) 9 .
O26 Na O23 57.63(3) . .
O21 Na O23 56.10(3) 9 .
O21 Na O23 123.90(3) . .
O23 Na O23 180.00(5) 9 .
OW1 Na AL26 90.0 9 .
OW1 Na AL26 90.0 . .
O26 Na AL26 146.91(3) 9 .
O26 Na AL26 33.09(3) . .
O21 Na AL26 146.83(3) 9 .
O21 Na AL26 33.17(3) . .
O23 Na AL26 89.28(3) 9 .
O23 Na AL26 90.72(3) . .
OW1 Na AL26 90.0 9 9
OW1 Na AL26 90.0 . 9
O26 Na AL26 33.09(3) 9 9
O26 Na AL26 146.91(3) . 9
O21 Na AL26 33.17(3) 9 9
O21 Na AL26 146.83(3) . 9
O23 Na AL26 90.72(3) 9 9
O23 Na AL26 89.28(3) . 9
AL26 Na AL26 180.000(5) . 9
OW1 Na Si23 90.0 9 9
OW1 Na Si23 90.0 . 9
O26 Na Si23 28.03(3) 9 9
O26 Na Si23 151.97(3) . 9
O21 Na Si23 94.29(3) 9 9
O21 Na Si23 85.71(3) . 9
O23 Na Si23 29.61(2) 9 9
O23 Na Si23 150.39(2) . 9
AL26 Na Si23 118.883(12) . 9
AL26 Na Si23 61.117(12) 9 9
OW1 Na Si23 90.0 9 .
OW1 Na Si23 90.0 . .
O26 Na Si23 151.97(3) 9 .
O26 Na Si23 28.03(3) . .
O21 Na Si23 85.71(3) 9 .
O21 Na Si23 94.29(3) . .
O23 Na Si23 150.39(2) 9 .
O23 Na Si23 29.61(2) . .
AL26 Na Si23 61.117(12) . .
AL26 Na Si23 118.883(12) 9 .
Si23 Na Si23 180.000(10) 9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al11 O11 1.7564(8) .
Al11 O11 1.7564(8) 6
Al11 O13 1.7566(8) 7
Al11 O13 1.7566(8) 4
Al11 Mg 2.8550(3) 6
Al11 Fe 2.8550(3) 6
Al11 Mg 2.8550(3) .
Si16 O16 1.6278(8) 3_565
Si16 O16 1.6278(8) .
Si16 O16 1.6278(8) 2_565
Si16 O16 1.6278(8) 4
Si16 Mg 2.7767(5) .
Si16 Mg 2.7767(5) 2_565
Si16 Fe 2.7767(5) 2_565
Si21 O21 1.5855(12) .
Si21 O23 1.6072(13) 9
Si21 O11 1.6335(8) .
Si21 O11 1.6335(8) 10
Si21 Na 3.3756(4) .
AL26 O26 1.7063(12) .
AL26 O21 1.7137(13) .
AL26 O16 1.7718(8) .
AL26 O16 1.7718(8) 10
AL26 Na 3.1206(5) .
Si23 O26 1.5769(12) .
Si23 O23 1.6154(13) .
Si23 O13 1.6338(9) .
Si23 O13 1.6338(9) 10
Si23 Na 3.2661(5) .
Mg O11 2.1002(8) 8
Mg O11 2.1002(8) 6
Mg O16 2.1116(8) .
Mg O16 2.1116(8) 3_565
Mg O13 2.1167(8) 4
Mg O13 2.1167(8) 2_565
Mg Al11 2.8550(3) 3_565
O11 Fe 2.1002(8) 6
O11 Mg 2.1002(8) 6
O13 Al11 1.7566(8) 7_455
O13 Fe 2.1167(8) 2_565
O13 Mg 2.1167(8) 2_565
O21 Na 2.7570(12) .
O26 Na 2.5208(13) .
O23 Si21 1.6072(13) 9
O23 Na 2.9155(12) .
OW1 Na 2.33533(18) 3
OW1 Na 2.33533(18) .
Na OW1 2.33533(18) 9
Na O26 2.5208(13) 9
Na O21 2.7570(12) 9
Na O23 2.9155(12) 9
Na AL26 3.1206(5) 9
Na Si23 3.2661(5) 9
