Accurate structure determination of a borosilicate zeolite EMM-26 with two-dimensional 10 ×10 ring channels using rotation electron diffraction
Guo, Peng; Strohmaier, Karl; Vroman, Hilda; Afeworki, Mobae; Ravikovitch, Peter I.; Paur, Charanjit S.; Sun, Junliang; Burton, Allen; Zou, Xiaodong; Inorganic Chemistry Frontiers 3 (2016) 1444–; doi:10.1039/C6QI00262E

data_4349515
_publ_section_title
;
 Accurate structure determination of a borosilicate zeolite EMM-26 with
 two-dimensional 10 \\times 10 ring channels using rotation electron
 diffraction
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1444
_journal_paper_doi               10.1039/C6QI00262E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'BO24Si11,C8.576 H17.668 N1.072,0.132O'
_chemical_formula_sum            'C8.61 H17.75 B N1.08 O24.13 Si11'
_chemical_formula_weight         842.25
_chemical_name_common            as_made_EMM-26
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_block_doi                 10.5517/ccdc.csd.cc1ldbw6
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3918(2)
_cell_length_b                   15.70080(10)
_cell_length_c                   17.76730(10)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5409.55(7)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4009
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.068
_pd_proc_ls_prof_R_factor        0.05049
_pd_proc_ls_prof_wR_expected     0.0183
_pd_proc_ls_prof_wR_factor       0.06592
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     93
_refine_ls_R_I_factor            0.03
_refine_ls_shift/su_max          0.002
_cod_data_source_file            c6qi00262e3.cif
_cod_data_source_block           emm26_pxrd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-C -2x;-2ybc;-2zbc'
_cod_original_formula_sum        'C8.61H17.75 B N1.08O24.13Si11'
_cod_database_code               4349515