CO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment
Conterosito, Eleonora; Palin, Luca; Caliandro, Rocco; van Beek, Wouter; Chernyshov, Dmitry; Milanesio, Marco; Acta Crystallographica Section A Foundations and Advances 75 (2019) –; doi:10.1107/S2053273318017618

data_2311099
_publ_section_title
;
 CO2 adsorption in Y zeolite: a structural and dynamic view by a novel
 principal-component-analysis-assisted in situ single-crystal X-ray
 diffraction experiment
;
_journal_coeditor_code           SC5122
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section A Foundations and Advances'
_journal_paper_doi               10.1107/S2053273318017618
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C33.94 Al0 Na58.75 O481.8 Si192'
_chemical_formula_weight         14860.36
_chemical_name_systematic
;
 Na Zeolite Y * CO2
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2018-07-30T13:13:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.94919(16)
_cell_length_b                   24.94919(16)
_cell_length_c                   24.94919(16)
_cell_measurement_reflns_used    11995
_cell_measurement_temperature    200
_cell_measurement_theta_max      31.9440
_cell_measurement_theta_min      2.2520
_cell_volume                     15529.92(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70158
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.894
_diffrn_reflns_theta_max         32.296
_diffrn_reflns_theta_min         2.279
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1605P)^2^+181.6847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2651
_reflns_Friedel_coverage         0
_reflns_number_gt                1108
_reflns_number_total             1395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc5122sup1.cif
_cod_data_source_block           200K
_cod_original_cell_volume        15529.9(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'C33.94 Al0 Na58.75 O481.80 Si192'
_cod_database_code               2311099