Structure-directing agent location and non-centrosymmetric structure of fluoride-containing zeolite SSZ-55.
Burton, Allen; Darton, Richard J.; Davis, Mark E.; Hwang, Song-Jong; Morris, Russell E.; Ogino, Isao; Zones, Stacey I.; The journal of physical chemistry. B 110 (2006) 5273–5278; doi:10.1021/jp054950o

data_1505697
_publ_section_title
;
 Structure-directing agent location and non-centrosymmetric structure of
 fluoride-containing zeolite SSZ-55.
;
_journal_issue                   11
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              5273
_journal_page_last               5278
_journal_paper_doi               10.1021/jp054950o
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'F1.28 O48 Si24'
_chemical_formula_sum            'F1.28 O48 Si24'
_chemical_formula_weight         1466.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_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            1
_cell_length_a                   12.905(2)
_cell_length_b                   21.344(4)
_cell_length_c                   5.1279(10)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      1.79
_cell_volume                     1412.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'SRS synchrotron Radiation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6897
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5064
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+3.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1873
_reflns_number_total             1963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp054950osi20060109_093741.cif
_cod_data_source_block           SSZ-55_squeezed
_cod_original_cell_volume        1412.4(5)
_cod_database_code               1505697