Beryllosilicate Frameworks and Zeolites
Jennifer A. Armstrong; Mark T. Weller; Journal of the American Chemical Society 132 (2010) 15679–15686; doi:10.1021/ja106313p

data_4103447
_publ_section_title
;
 Beryllosilicate Frameworks and Zeolites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15679
_journal_page_last               15686
_journal_paper_doi               10.1021/ja106313p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C0 H0 Be2 K2 O24 Si6'
_chemical_formula_weight         648.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-03T10:25:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   13.8256(3)
_cell_length_b                   13.8256(3)
_cell_length_c                   9.7767(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1868.79(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35938
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          4.844
_refine_ls_shift/su_mean         0.404
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+15.6291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                1034
_reflns_number_total             1144
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja106313p_si_006.cif
_cod_data_source_block           2007jaa0053p42nmc
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4103447