#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/39/7203915.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_7203915
loop_
_publ_author_name
'Tripathi, Akhilesh'
'Johnson, Geoffrey M.'
'Jin Kim, Sun'
'Parise, John B.'
_publ_section_title
;
 Na2Al2Ge3O10·2H2O: an aluminogermanate with the tetranatrolite
 topology
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              451
_journal_paper_doi               10.1039/a907933e
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'Al1.87 Ge2.8 H2 Na2 O11.2'
_chemical_formula_weight         495.79
_chemical_name_common            AlGe-NATROLITE
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   'Not refined'
_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                   13.3140(19)
_cell_length_b                   13.3140(19)
_cell_length_c                   6.8188(14)
_cell_measurement_reflns_used    2272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.16
_cell_volume                     1208.7(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'φ 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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2272
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    7.179
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'white tanslucent '
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             927
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    'Not refined '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0463
_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/[σ²(Fo²)+(0.0858P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                654
_reflns_number_total             703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907933e.txt
_cod_data_source_block           9/07933E
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      I-42d
_cod_original_formula_sum        'Al1.87 Ge2.80 Na2 O10.2H2O'
_cod_database_code               7203915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Ge1 Ge 0.06039(6) 0.63226(6) 0.62779(13) 0.0114(3) Uani 0.560(5) 1 d P . .
Al1 Al 0.06039(6) 0.63226(6) 0.62779(13) 0.0114(3) Uani 0.373(3) 1 d P . .
Ge2 Ge 0.0000 0.0000 0.0000 0.0104(4) Uani 0.560(5) 4 d SP . .
Al2 Al 0.0000 0.0000 0.0000 0.0104(4) Uani 0.373(3) 4 d SP . .
Na1 Na 0.3072(3) 0.2500 0.1250 0.0271(10) Uani 1 2 d S . .
OW1 O 0.8653(5) 0.2500 0.1250 0.0363(17) Uani 1 2 d S . .
O1 O 0.6177(4) 0.2500 0.1250 0.0183(12) Uani 1 2 d S . .
O2 O 0.0910(3) 0.0603(4) 0.1383(7) 0.0276(11) Uani 1 1 d . . .
O3 O 0.0607(3) 0.1383(3) 0.5287(8) 0.0242(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
_geom_angle_publ_flag
O2 Ge1 O3 111.2(3) 16_454 13_455 ?
O2 Ge1 O1 106.07(16) 16_454 9_455 ?
O3 Ge1 O1 111.6(2) 13_455 9_455 ?
O2 Ge1 O3 112.7(2) 16_454 16_454 ?
O3 Ge1 O3 111.1(2) 13_455 16_454 ?
O1 Ge1 O3 103.75(19) 9_455 16_454 ?
O2 Ge1 Na1 126.23(18) 16_454 3_566 ?
O3 Ge1 Na1 122.52(18) 13_455 3_566 ?
O1 Ge1 Na1 54.79(14) 9_455 3_566 ?
O3 Ge1 Na1 49.15(16) 16_454 3_566 ?
O2 Ge2 O2 114.0(3) . 2 ?
O2 Ge2 O2 107.24(16) . 3 ?
O2 Ge2 O2 107.24(16) 2 3 ?
O2 Ge2 O2 107.24(16) . 4 ?
O2 Ge2 O2 107.24(16) 2 4 ?
O2 Ge2 O2 114.0(3) 3 4 ?
O3 Na1 O3 85.5(2) 10_554 5 ?
O3 Na1 OW1 115.62(15) 10_554 3_565 ?
O3 Na1 OW1 91.73(16) 5 3_565 ?
O3 Na1 OW1 91.73(16) 10_554 12_545 ?
O3 Na1 OW1 115.62(15) 5 12_545 ?
OW1 Na1 OW1 143.29(18) 3_565 12_545 ?
O3 Na1 O1 145.68(16) 10_554 12_545 ?
O3 Na1 O1 67.03(12) 5 12_545 ?
OW1 Na1 O1 86.50(13) 3_565 12_545 ?
OW1 Na1 O1 82.78(15) 12_545 12_545 ?
O3 Na1 O1 67.03(12) 10_554 3_565 ?
O3 Na1 O1 145.68(16) 5 3_565 ?
OW1 Na1 O1 82.78(15) 3_565 3_565 ?
OW1 Na1 O1 86.50(13) 12_545 3_565 ?
O1 Na1 O1 145.50(15) 12_545 3_565 ?
O3 Na1 Ge1 33.42(10) 10_554 15_553 ?
O3 Na1 Ge1 117.23(16) 5 15_553 ?
OW1 Na1 Ge1 102.29(12) 3_565 15_553 ?
OW1 Na1 Ge1 87.07(13) 12_545 15_553 ?
O1 Na1 Ge1 169.80(9) 12_545 15_553 ?
O1 Na1 Ge1 33.70(5) 3_565 15_553 ?
O3 Na1 Al1 33.42(10) 10_554 15_553 ?
O3 Na1 Al1 117.23(16) 5 15_553 ?
OW1 Na1 Al1 102.29(12) 3_565 15_553 ?
OW1 Na1 Al1 87.07(13) 12_545 15_553 ?
O1 Na1 Al1 169.80(9) 12_545 15_553 ?
O1 Na1 Al1 33.70(5) 3_565 15_553 ?
Ge1 Na1 Al1 0.00(3) 15_553 15_553 ?
O3 Na1 Al1 117.23(16) 10_554 4_656 ?
O3 Na1 Al1 33.42(10) 5 4_656 ?
OW1 Na1 Al1 87.07(13) 3_565 4_656 ?
OW1 Na1 Al1 102.29(12) 12_545 4_656 ?
O1 Na1 Al1 33.70(5) 12_545 4_656 ?
O1 Na1 Al1 169.80(9) 3_565 4_656 ?
Ge1 Na1 Al1 150.25(13) 15_553 4_656 ?
Al1 Na1 Al1 150.25(13) 15_553 4_656 ?
O3 Na1 Ge1 117.23(16) 10_554 4_656 ?
O3 Na1 Ge1 33.42(10) 5 4_656 ?
OW1 Na1 Ge1 87.07(13) 3_565 4_656 ?
OW1 Na1 Ge1 102.29(12) 12_545 4_656 ?
O1 Na1 Ge1 33.70(5) 12_545 4_656 ?
O1 Na1 Ge1 169.80(9) 3_565 4_656 ?
Ge1 Na1 Ge1 150.25(13) 15_553 4_656 ?
Al1 Na1 Ge1 150.25(13) 15_553 4_656 ?
Al1 Na1 Ge1 0.000(16) 4_656 4_656 ?
O3 Na1 Na1 92.83(13) 10_554 10_554 ?
O3 Na1 Na1 123.34(14) 5 10_554 ?
OW1 Na1 Na1 39.44(13) 3_565 10_554 ?
OW1 Na1 Na1 121.03(14) 12_545 10_554 ?
O1 Na1 Na1 119.04(13) 12_545 10_554 ?
O1 Na1 Na1 43.34(9) 3_565 10_554 ?
Ge1 Na1 Na1 67.33(2) 15_553 10_554 ?
Al1 Na1 Na1 67.33(2) 15_553 10_554 ?
Al1 Na1 Na1 126.50(2) 4_656 10_554 ?
Ge1 Na1 Na1 126.50(2) 4_656 10_554 ?
O3 Na1 Na1 123.34(14) 10_554 10 ?
O3 Na1 Na1 92.83(13) 5 10 ?
OW1 Na1 Na1 121.03(14) 3_565 10 ?
OW1 Na1 Na1 39.44(13) 12_545 10 ?
O1 Na1 Na1 43.34(9) 12_545 10 ?
O1 Na1 Na1 119.04(13) 3_565 10 ?
Ge1 Na1 Na1 126.50(2) 15_553 10 ?
Al1 Na1 Na1 126.50(2) 15_553 10 ?
Al1 Na1 Na1 67.33(2) 4_656 10 ?
Ge1 Na1 Na1 67.33(2) 4_656 10 ?
Na1 Na1 Na1 131.9(2) 10_554 10 ?
Na1 OW1 Na1 101.1(3) 4_655 11 ?
Al1 O1 Ge1 0.00(7) 9_544 9_544 ?
Al1 O1 Al1 128.1(3) 9_544 6_565 ?
Ge1 O1 Al1 128.1(3) 9_544 6_565 ?
Al1 O1 Ge1 128.1(3) 9_544 6_565 ?
Ge1 O1 Ge1 128.1(3) 9_544 6_565 ?
Al1 O1 Ge1 0.00(7) 6_565 6_565 ?
Al1 O1 Na1 91.51(11) 9_544 11 ?
Ge1 O1 Na1 91.51(11) 9_544 11 ?
Al1 O1 Na1 125.04(11) 6_565 11 ?
Ge1 O1 Na1 125.04(11) 6_565 11 ?
Al1 O1 Na1 125.04(11) 9_544 4_655 ?
Ge1 O1 Na1 125.04(11) 9_544 4_655 ?
Al1 O1 Na1 91.51(11) 6_565 4_655 ?
Ge1 O1 Na1 91.51(11) 6_565 4_655 ?
Na1 O1 Na1 93.32(17) 11 4_655 ?
Al1 O2 Ge1 0.000(18) 8_454 8_454 ?
Al1 O2 Ge2 137.7(3) 8_454 . ?
Ge1 O2 Ge2 137.7(3) 8_454 . ?
Al1 O3 Ge1 0.00(5) 13_445 13_445 ?
Al1 O3 Al1 134.2(3) 13_445 8_454 ?
Ge1 O3 Al1 134.2(3) 13_445 8_454 ?
Al1 O3 Ge1 134.2(3) 13_445 8_454 ?
Ge1 O3 Ge1 134.2(3) 13_445 8_454 ?
Al1 O3 Ge1 0.00(6) 8_454 8_454 ?
Al1 O3 Na1 127.6(2) 13_445 10 ?
Ge1 O3 Na1 127.6(2) 13_445 10 ?
Al1 O3 Na1 97.43(19) 8_454 10 ?
Ge1 O3 Na1 97.43(19) 8_454 10 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O2 1.723(5) 16_454 ?
Ge1 O3 1.735(4) 13_455 ?
Ge1 O1 1.743(2) 9_455 ?
Ge1 O3 1.745(4) 16_454 ?
Ge1 Na1 3.1408(13) 3_566 ?
Ge2 O2 1.732(4) . ?
Ge2 O2 1.732(4) 2 ?
Ge2 O2 1.732(4) 3 ?
Ge2 O2 1.732(4) 4 ?
Na1 O3 2.396(5) 10_554 ?
Na1 O3 2.396(5) 5 ?
Na1 OW1 2.417(5) 3_565 ?
Na1 OW1 2.417(5) 12_545 ?
Na1 O1 2.567(4) 12_545 ?
Na1 O1 2.567(4) 3_565 ?
Na1 Ge1 3.1408(13) 15_553 ?
Na1 Al1 3.1408(13) 15_553 ?
Na1 Al1 3.1408(13) 4_656 ?
Na1 Ge1 3.1408(13) 4_656 ?
Na1 Na1 3.734(3) 10_554 ?
Na1 Na1 3.734(3) 10 ?
OW1 Na1 2.417(5) 4_655 ?
OW1 Na1 2.417(5) 11 ?
O1 Al1 1.743(2) 9_544 ?
O1 Ge1 1.743(2) 9_544 ?
O1 Al1 1.743(2) 6_565 ?
O1 Ge1 1.743(2) 6_565 ?
O1 Na1 2.567(4) 11 ?
O1 Na1 2.567(4) 4_655 ?
O2 Al1 1.723(5) 8_454 ?
O2 Ge1 1.723(5) 8_454 ?
O3 Al1 1.735(4) 13_445 ?
O3 Ge1 1.735(4) 13_445 ?
O3 Al1 1.745(4) 8_454 ?
O3 Ge1 1.745(4) 8_454 ?
O3 Na1 2.396(5) 10 ?
