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_4103444
_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            'Be0.25 K0.5 O3.75 Si'
_chemical_formula_weight         109.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            2
_cell_length_a                   9.6631(4)
_cell_length_b                   12.2031(4)
_cell_length_c                   9.9913(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1178.17(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4513
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.163
_exptl_crystal_density_diffrn    0.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             109
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          5.133
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+4.5893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                754
_reflns_number_total             781
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja106313p_si_003.cif
_cod_data_source_block           copy_2007jaa0021c222i
_cod_original_formula_sum        'Be0.25 K0.50 O3.75 Si'
_cod_database_code               4103444