Electron Diffraction on Flash-Frozen Cowlesite Reveals the Structure of the First Two-Dimensional Natural Zeolite
Mugnaioli, Enrico; Lanza, Arianna E.; Bortolozzi, Giorgio; Righi, Lara; Merlini, Marco; Cappello, Valentina; Marini, Lara; Athanassiou, Athanassia; Gemmi, Mauro; ACS Central Science  (2020) –; doi:10.1021/acscentsci.9b01100

data_4517983
_publ_section_title
;
 Electron Diffraction on Flash-Frozen Cowlesite Reveals the Structure of
 the First Two-Dimensional Natural Zeolite
;
_journal_name_full               'ACS Central Science'
_journal_paper_doi               10.1021/acscentsci.9b01100
_journal_year                    2020
_chemical_formula_sum            'Al6.38 Ca3 O33 Si9.62'
_chemical_formula_weight         1090.54
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2ac'
_space_group_name_H-M_alt        'C c m e'
_symmetry_cell_setting           orthorhombic
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.0(5)
_cell_length_b                   24.8(5)
_cell_length_c                   30.1(6)
_cell_measurement_temperature    293(2)
_cell_volume                     17169(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'ASI MEDIPIX'
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_measurement_method
'data have been collected by precession-assisted 3D electron diffration'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.3841
_diffrn_reflns_av_unetI/netI     0.1856
_diffrn_reflns_Laue_measured_fraction_full 0.730
_diffrn_reflns_Laue_measured_fraction_max 0.730
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10464
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_theta_full        0.800
_diffrn_reflns_theta_max         0.800
_diffrn_reflns_theta_min         0.083
_exptl_absorpt_coefficient_mu    0.001
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             3017
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.954
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     2256
_refine_ls_restrained_S_all      2.813
_refine_ls_R_factor_all          0.4471
_refine_ls_R_factor_gt           0.4423
_refine_ls_shift/su_max          0.692
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7412
_refine_ls_wR_factor_ref         0.7424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1856
_reflns_number_total             1970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc9b01100_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        17169(613)
_cod_database_code               4517983
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27323
_shelx_hkl_checksum              88024