SU-12: A Silicon-Substituted ASU-16 with Circular 24-Rings and Templated by a Monoamine
Tang, Liqiu; Dadachov, Mike S.; Zou, Xiaodong; Chemistry of Materials 17 (2005) 2530–2536; doi:10.1021/cm049373f

data_4000498
_publ_section_title
;
 SU-12: A Silicon-Substituted ASU-16 with Circular 24-Rings and Templated
 by a Monoamine
;
_journal_coden_ASTM              CMATEX
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2530
_journal_page_last               2536
_journal_paper_doi               10.1021/cm049373f
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'C4.5 H15 F2 Ge6.44 N1.5 O17 Si0.56'
_chemical_formula_weight         883.28
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_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            16
_cell_length_a                   27.646(2)
_cell_length_b                   27.646(2)
_cell_length_c                   17.0885(14)
_cell_measurement_temperature    293(2)
_cell_volume                     13060.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47555
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.933
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6726
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+100.2118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                5471
_reflns_number_total             5977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm049373fsi20040418_051707.cif
_cod_data_source_block           SU-12
_cod_original_formula_sum        'C4.50 H15 F2 Ge6.44 N1.50 O17 Si0.56'
_cod_database_code               4000498