Crystal structure of the microporous titanosilicate ETS-10 refined from single crystal X-ray diffraction data
Wang, Xiqu; Jacobson, Allan J.; Chemical Communications  (1999) 973–; doi:10.1039/a901280j

data_7110493
_publ_section_title
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 Crystal structure of the microporous titanosilicate ETS-10 refined from
 single crystal X-ray diffraction data
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              973
_journal_paper_doi               10.1039/a901280j
_journal_year                    1999
_chemical_compound_source        synthetic
_chemical_formula_sum            'Na2 O13 Si5 Ti'
_chemical_formula_weight         442.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   7.4866(10)
_cell_length_b                   7.4866(10)
_cell_length_c                   27.407(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1536.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART/CCD diffractometer'
_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  0.1757
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4035
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0025(24)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.352
_refine_ls_goodness_of_fit_obs   1.426
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_restrained_S_obs      1.426
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_obs          0.1190
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+35.5439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2537
_refine_ls_wR_factor_obs         0.2374
_reflns_number_observed          426
_reflns_number_total             532
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901280jsup1.cif
_cod_data_source_block           ETS-10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+35.5439P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+35.5439P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1536.2(4)
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_database_code               7110493