#------------------------------------------------------------------------------
#$Date: 2018-11-23 06:07:15 +0200 (Fri, 23 Nov 2018) $
#$Revision: 212145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300644
loop_
_publ_author_name
'Cichocka, Magdalena Ola'
'Ångström, Jonas'
'Wang, Bin'
'Zou, Xiaodong'
'Smeets, Stef'
_publ_section_title
;
 High-throughput continuous rotation electron diffraction data acquisition
 via software automation
;
_journal_coeditor_code           YR5038SUP1
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576718015145
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'O96 Si48'
_chemical_formula_sum            'O96 Si48'
_chemical_formula_weight         3022.66
_chemical_name_common            Mordenite
_chemical_name_systematic        Mordenite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.110(4)
_cell_length_b                   20.530(4)
_cell_length_c                   7.5280(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2798.9(10)
_computing_cell_refinement       'XDS-20180126 (Kabsch, 2018)'
_computing_data_collection       'Instamatic-0.6.2 (Smeets, 2018)'
_computing_data_reduction        'XDS-20180126 (Kabsch, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Jeol JEM-2100-LaB6'
_diffrn_measurement_method       'Continuous rotation electron diffraction'
_diffrn_radiation_probe          electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2658
_diffrn_reflns_av_unetI/netI     0.2538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        0.790
_diffrn_reflns_theta_max         0.790
_diffrn_reflns_theta_min         0.079
_diffrn_source                   'electron microscope'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             470
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       3023(61)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.647
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.626
_refine_ls_R_factor_all          0.3007
_refine_ls_R_factor_gt           0.2841
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5628
_refine_ls_wR_factor_ref         0.5753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                684
_reflns_number_total             1090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yr5038sup1.cif
_cod_data_source_block           mordenite_1
_cod_database_code               2300644
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Si1 Si 0.1940(4) 0.4243(4) 0.5425(10) 0.060(2) Uani 1 1 d . U .
Si2 Si 0.1965(4) 0.1899(3) 0.5439(11) 0.056(2) Uani 1 1 d . U .
Si3 Si 0.0840(5) 0.3801(5) 0.2500 0.061(3) Uani 1 2 d S TU P
Si4 Si 0.0852(5) 0.2218(5) 0.2500 0.056(3) Uani 1 2 d S TU P
O1 O 0.1227(8) 0.4077(8) 0.424(2) 0.092(4) Uani 1 1 d . U .
O2 O 0.1236(7) 0.1950(7) 0.427(2) 0.082(4) Uani 1 1 d . U .
O3 O 0.2622(9) 0.3783(7) 0.4972(17) 0.089(4) Uani 1 1 d . U .
O4 O 0.0918(10) 0.3011(8) 0.2500 0.093(6) Uani 1 2 d S TU P
O5 O 0.1723(10) 0.1902(9) 0.7500 0.082(5) Uani 1 2 d S TU P
O6 O 0.1722(11) 0.4196(9) 0.7500 0.082(4) Uani 1 2 d S TU P
O7 O 0.2200(10) 0.5000 0.5000 0.078(5) Uani 1 2 d S TU P
O8 O 0.2500 0.2500 0.5000 0.098(6) Uani 1 2 d S U P
O9 O 0.0000 0.4039(11) 0.2500 0.070(6) Uani 1 4 d S TU P
O10 O 0.0000 0.1962(9) 0.2500 0.063(5) Uani 1 4 d S TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Si1 O1 112.3(9) . . y
O3 Si1 O6 111.2(9) . . y
O1 Si1 O6 109.1(9) . . y
O3 Si1 O7 107.2(9) . . y
O1 Si1 O7 108.7(8) . . y
O6 Si1 O7 108.2(7) . . y
O2 Si2 O8 109.7(6) . . y
O2 Si2 O5 107.7(9) . . y
O8 Si2 O5 111.1(8) . . y
O2 Si2 O3 109.6(9) . 13_556 y
O8 Si2 O3 110.4(8) . 13_556 y
O5 Si2 O3 108.3(9) . 13_556 y
O1 Si3 O1 111.0(13) 10_556 . y
O1 Si3 O9 108.0(8) 10_556 . y
O1 Si3 O9 108.0(8) . . y
O1 Si3 O4 108.5(8) 10_556 . y
O1 Si3 O4 108.5(8) . . y
O9 Si3 O4 112.8(11) . . y
O2 Si4 O2 112.8(12) 10_556 . y
O2 Si4 O4 108.1(7) 10_556 . y
O2 Si4 O4 108.1(7) . . y
O2 Si4 O10 107.4(7) 10_556 . y
O2 Si4 O10 107.4(7) . . y
O4 Si4 O10 113.0(11) . . y
Si3 O1 Si1 152.5(12) . . y
Si2 O2 Si4 147.4(10) . . y
Si1 O3 Si2 155.9(13) . 13_556 y
Si3 O4 Si4 170.9(14) . . y
Si2 O5 Si2 148.4(14) . 10_557 y
Si1 O6 Si1 150.8(14) 10_557 . y
Si1 O7 Si1 147.0(14) . 4_566 y
Si2 O8 Si2 180.0 13_556 . y
Si3 O9 Si3 144.4(17) . 3 y
Si4 O10 Si4 142.4(15) . 3 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.592(15) . y
Si1 O1 1.606(16) . y
Si1 O6 1.614(9) . y
Si1 O7 1.655(9) . y
Si2 O2 1.589(16) . y
Si2 O8 1.603(8) . y
Si2 O5 1.613(10) . y
Si2 O3 1.617(15) 13_556 y
Si3 O1 1.590(16) 10_556 y
Si3 O1 1.591(16) . y
Si3 O9 1.598(11) . y
Si3 O4 1.628(19) . y
Si4 O2 1.603(17) 10_556 y
Si4 O2 1.603(17) . y
Si4 O4 1.632(19) . y
Si4 O10 1.631(11) . y
O3 Si2 1.617(15) 13_556 y
O5 Si2 1.613(10) 10_557 y
O6 Si1 1.614(9) 10_557 y
O7 Si1 1.655(9) 4_566 y
O8 Si2 1.602(8) 13_556 y
O9 Si3 1.598(12) 3 y
O10 Si4 1.631(11) 3 y

_cod_database_fobs_code 2300644
