High adsorption of ammonia in a titanium-based metal-organic framework.
Zeng, Xiangdi; Li, Jiangnan; He, Meng; Lu, Wanpeng; Crawshaw, Danielle; Guo, Lixia; Ma, Yujie; Kippax-Jones, Meredydd; Cheng, Yongqiang; Manuel, Pascal; Rudić, Svemir; Frogley, Mark D.; Schröder, Martin; Yang, Sihai; Chemical communications (Cambridge, England) 60 (2024) 5912–5915; doi:10.1039/d4cc01449a

data_7132983
_publ_section_title
;
 High adsorption of ammonia in a titanium-based metal-organic framework.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5912
_journal_page_last               5915
_journal_paper_doi               10.1039/d4cc01449a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C8 H3 O5 Ti, 1.272(D3 N)'
_chemical_formula_sum            'C8 H3 D3.82 N1.27 O5 Ti'
_chemical_formula_weight         252.46
_chemical_name_mineral           MFM-300Ti-1.27ND3
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9200(4)
_cell_length_b                   14.9200(4)
_cell_length_c                   12.1536(3)
_cell_measurement_temperature    10
_cell_volume                     2705.47(12)
_computing_structure_refinement  'Bruker Topas 5.0'
_diffrn_ambient_temperature      10
_diffrn_detector                 '1520 pixellated 3He tubes'
_diffrn_measurement_device_type  'ISIS WISH diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'ISIS TS2'
_diffrn_source_target            Tungsten
_diffrn_source_type              'ISIS WISH diffractometer'
_exptl_crystal_density_diffrn    1.240
_pd_char_colour                  'white powder'
_pd_instr_dist_spec/detc         2200
_pd_instr_dist_src/spec          40000
_pd_instr_location
; 
WISH is situated on E8 of the second target station of the ISIS neutron source,
located at the Rutherford Appleton Laboratory, Didcot, UK.
;
_pd_meas_2theta_fixed            10-170
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.117
_pd_proc_ls_prof_wR_expected     0.430
_pd_proc_ls_prof_wR_factor       1.206
_pd_spec_mounting
;                                       
ISIS vanadium sample can equipped with gas handling equipment 
and cartridge heaters, sealed with compressed indium wire.
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              '65 mm'
_pd_spec_size_thick              '8 mm'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     125
_refine_ls_R_factor_all          0.86843
_refine_ls_shift/su_max          0.0333
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d4cc01449a2.cif
_cod_data_source_block           MFM300Ti_high_ND3
_cod_depositor_comments
'Adding full bibliography for 7132981--7132983.cif.'
_cod_original_cell_volume        2705.47(15)
_cod_original_sg_symbol_H-M      I4122
_cod_original_formula_sum        'C8 H3 D3.82 N1.27 O5 Ti	'
_cod_database_code               7132983