(K~4~Li~4~)Al~8~Ge~8~O~32~·8H~2~O: an Li^±exchanged potassium aluminogermanate with the zeolite gismondine (GIS) topology
Celestian, Aaron J.; Parise, John B.; Tripathi, Akhilesh; Kvick, Åke; Vaughan, Gavin M.B.; Acta Crystallographica Section C 59 (2003) i74–i76; doi:10.1107/S0108270103011739

data_2013390
_publ_section_title
;
 (K~4~Li~4~)Al~8~Ge~8~O~32~&#x00B7;8H~2~O: an Li^+-exchanged potassium
 aluminogermanate with the zeolite gismondine (GIS) topology
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i74
_journal_page_last               i76
_journal_paper_doi               10.1107/S0108270103011739
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'H16 Al8 Ge8 K4 Li4 O40'
_chemical_formula_sum            'Al Ge H2 K0.5 Li0.5 O5'
_chemical_formula_weight         202.638
_chemical_name_common
'gismondine-type lithium potassium aluminogermanate'
_chemical_name_systematic
;
lithium potassium dialuminum digermanium octaoxide dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 134.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8070(10)
_cell_length_b                   9.5404(19)
_cell_length_c                   10.3940(10)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      0.14
_cell_volume                     1054.1(4)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker AXS, 1996)'
_computing_data_reduction        'SAINT (Bruker AXS, 1996)'
_computing_molecular_graphics    'Endeavour (Putz et al. 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.70
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker fixed kappa goniometer'
_diffrn_measurement_method       'Bruker SMART 1500 CCD'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_radiation_source         'Beamline ID-11 ESRF'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.51641
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3770
_diffrn_reflns_theta_full        17.66
_diffrn_reflns_theta_max         17.66
_diffrn_reflns_theta_min         7.42
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.0040(10)
_exptl_crystal_size_mid          0.0040(10)
_exptl_crystal_size_min          0.0020(10)
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.691
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0397P)^2^+6.3673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                821
_reflns_number_total             833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               2013390
_cod_database_fobs_code          2013390