Anomalous Volume Changes in the Siliceous Zeolite Theta-1 TON due to Hydrogen Insertion under High-Pressure, High-Temperature Conditions.
Paliwoda, Damian; Comboni, Davide; Poręba, Tomasz; Hanfland, Michael; Alabarse, Frederico; Maurin, David; Michel, Thierry; Demirci, Umit B.; Rouquette, Jérôme; di Renzo, Francesco; van der Lee, Arie; Bernard, Samuel; Haines, Julien; The journal of physical chemistry letters 12 (2021) 5059–5063; doi:10.1021/acs.jpclett.1c00965

data_8000501
_publ_section_title
;
 Anomalous Volume Changes in the Siliceous Zeolite Theta-1 TON due to
 Hydrogen Insertion under High-Pressure, High-Temperature Conditions.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5059
_journal_page_last               5063
_journal_paper_doi               10.1021/acs.jpclett.1c00965
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'O24 Si12m 0.34(N2), 0.28(C), 2(N0.50)'
_chemical_formula_sum            'C0.28 N1.68 O24 Si12'
_chemical_formula_weight         747.98
_chemical_name_common            TON_BNHx
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.826(2)
_cell_length_b                   17.372(5)
_cell_length_c                   5.0259(10)
_cell_measurement_temperature    293
_cell_volume                     1207.1(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_detector_type            'PILATUS3 S 6M'
_diffrn_measurement_device_type  Xpress
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4957
_diffrn_source                   'ELETTRA synchrotron'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006973
_pd_meas_2theta_range_max        26.36142
_pd_meas_2theta_range_min        0.90992
_pd_meas_number_of_points        3652
_pd_proc_2theta_range_inc        0.006973
_pd_proc_2theta_range_max        26.3614
_pd_proc_2theta_range_min        0.9099
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.2131
_pd_proc_ls_prof_wR_expected     5.1537
_pd_proc_ls_prof_wR_factor       0.3361
_pd_proc_wavelength              0.495700
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     37
_refine_ls_number_reflns         368
_refine_ls_number_restraints     56
_refine_ls_R_I_factor            2.7412
_cod_data_source_file            jz1c00965_si_002.cif
_cod_data_source_block           TON_BNHx
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 8000501.cif.
;
_cod_database_code               8000501
_pd_proc_ls_prof_cr_factor       9.1536
_pd_proc_ls_prof_cwr_factor      5.8546
_pd_proc_ls_prof_cwr_expected    89.7671
_pd_proc_ls_prof_chi2            0.0043
_pd_proc_ls_prof_echi2           0.0043