Structural disorder of a new zeolite-like lithosilicate, K~2.6~Li~5.4~[Li~4~Si~16~O~38~]·4.3H~2~O
Park, So-Hyun; Boysen, Hans; Parise, John B.; Acta Crystallographica Section B 62 (2006) 42–51; doi:10.1107/S0108768105038784

data_2100393
_publ_section_title
;
 Structural disorder of a new zeolite-like lithosilicate,
 K~2.6~Li~5.4~[Li~4~Si~16~O~38~]&#x00B7;4.3H~2~O
;
_journal_coeditor_code           SN5028
_journal_date_accepted           2005-11-22
_journal_date_recd_electronic    2005-09-15
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              42
_journal_page_last               51
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768105038784
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'H8.6 K2.6 Li9.4 O42.3 Si16'
_chemical_formula_weight         1301.80
_chemical_name_common            'RUB-30 as-synthesized'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 90.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.5600(10)
_cell_length_b                   23.057(5)
_cell_length_c                   6.9780(10)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      4.18
_cell_volume                     1055.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.1221
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'Rotation data aqusition using \f scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'synchrotron X-ray (X3a1, NSLS at BNL)'
_diffrn_radiation_wavelength     0.64300
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7938
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_meas      2.3
_exptl_crystal_density_method    'suspention method'
_exptl_crystal_description       'needle-like plate'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.522
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1834P)^2^+18.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                2331
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5028.cif
_cod_data_source_block           X3a1RUB-30
_cod_original_cell_volume        1055.4(4)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'H8.60 K2.60 Li9.40 O42.30 Si16'
_cod_database_code               2100393