Synthesis, Characterization, and Framework Heteroatom Localization in ITQ-21
Teresa Blasco; Avelino Corma; Maria José Díaz-Cabañas; Fernando Rey; Jordi Rius; German Sastre; José A. Vidal-Moya; Journal of the American Chemical Society 126 (2004) 13414–13423; doi:10.1021/ja047990z

data_4113065
_publ_section_title
;
 Synthesis, Characterization, and Framework Heteroatom Localization in
 ITQ-21
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13414
_journal_page_last               13423
_journal_paper_doi               10.1021/ja047990z
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        synthesis
_chemical_formula_sum            'C384 H696 F24 Ge120 N48 O576 Si168'
_chemical_formula_weight         29087.21
_chemical_name_common            itq21_as-synthesised
_chemical_name_systematic
;
ITQ-21 as synthesised, ref. number: itq21-653
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_method           text_editor
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   27.696
_cell_length_b                   27.696
_cell_length_c                   27.696
_cell_measurement_temperature    293(2)
_cell_volume                     21244.727
_computing_structure_refinement  LSP7
_computing_structure_solution    'XLENS -93 (Rius, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'powder diffractometer'
_diffrn_measurement_method       transmission
_diffrn_radiation_monochromator  no
_diffrn_radiation_source         synchrotron(LURE)
_diffrn_radiation_type           monochromatic
_diffrn_radiation_wavelength     0.9611
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            267
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    102.1
_exptl_absorpt_correction_type   'not needed'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.27
_exptl_crystal_description       powder
_exptl_crystal_F_000             14352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         267
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.189
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0700
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/yobs(2theta)i
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0912
_refine_ls_wR_factor_obs         0.0912
_reflns_number_observed          267
_reflns_number_total             267
_reflns_observed_criterion       >0sigma(I)
_cod_data_source_file            ja047990zsi20040517_063732.cif
_cod_data_source_block           itq21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/yobs(2theta)i' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/yobs(2theta)i'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        21244.7
_cod_original_sg_symbol_H-M      'F m 3 c'
_cod_database_code               4113065