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_4349514
_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         'C22 B8.08 O194.64 Si87.92'
_chemical_formula_sum            'C22 B8.08 O194.64 Si87.92'
_chemical_formula_weight         5934.96
_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_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1ldbv5
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   19.39(10)
_cell_length_b                   15.81(10)
_cell_length_c                   17.90(10)
_cell_measurement_reflns_used    524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.65
_cell_measurement_theta_min      0.07
_cell_volume                     5487(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_device_type  'Erlangsheng CCD'
_diffrn_measurement_method       'Rotation Electron Diffraction'
_diffrn_radiation_source         '200 kV accerelating voltage'
_diffrn_radiation_type           Electrons
_diffrn_radiation_wavelength     0.02510
_diffrn_reflns_av_R_equivalents  0.2138
_diffrn_reflns_av_sigmaI/netI    0.3202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1444
_diffrn_reflns_theta_full        0.65
_diffrn_reflns_theta_max         0.65
_diffrn_reflns_theta_min         0.07
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             975
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         524
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3396
_refine_ls_wR_factor_ref         0.3667
_reflns_number_gt                178
_reflns_number_total             524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00262e2.cif
_cod_data_source_block           emm26
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_cell_volume        5489(54)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4349514