Ab initio structure determination of interlayer expanded zeolites by single crystal rotation electron diffraction.
Guo, Peng; Liu, Leifeng; Yun, Yifeng; Su, Jie; Wan, Wei; Gies, Hermann; Zhang, Haiyan; Xiao, Feng-Shou; Zou, Xiaodong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10593–10601; doi:10.1039/c4dt00458b

data_7029844
_publ_section_title
;
 Ab initio structure determination of interlayer expanded zeolites by
 single crystal rotation electron diffraction.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10593
_journal_page_last               10601
_journal_paper_doi               10.1039/c4dt00458b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C15.19 O76 Si37.59'
_chemical_formula_weight         2454.12
_chemical_name_common            COE-3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   7.19(10)
_cell_length_b                   21.79(10)
_cell_length_c                   13.62(10)
_cell_volume                     2134(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            418
_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    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             407
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       683(78)
_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_ref   4.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         418
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      4.161
_refine_ls_R_factor_all          0.4496
_refine_ls_R_factor_gt           0.3754
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7646
_refine_ls_wR_factor_ref         0.7956
_reflns_number_gt                227
_reflns_number_total             418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00458b2.cif
_cod_data_source_block           COE-3_RED
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029844--7029847.cif.
;
_cod_original_cell_volume        2134(35)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7029844