Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework.
Savage, Mathew; da Silva, Ivan; Johnson, Mark; Carter, Joseph H.; Newby, Ruth; Suyetin, Mikhail; Besley, Elena; Manuel, Pascal; Rudić, Svemir; Fitch, Andrew N.; Murray, Claire; David, William I. F.; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 138 (2016) 9119–9127; doi:10.1021/jacs.6b01323

data_4130223
_publ_section_title
;
 Observation of Binding and Rotation of Methane and Hydrogen within a
 Functional Metal-Organic Framework.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9119
_journal_page_last               9127
_journal_paper_doi               10.1021/jacs.6b01323
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '0.5(C16 H8 In2 O10), 1.09(C D4)'
_chemical_formula_structural     '0.5[In2(O H)2(C16 H6 O8)] 1.09(C D4)'
_chemical_formula_sum            'C9.09 H4 D4.35 In O5'
_chemical_formula_weight         316.73
_chemical_name_common            'NOTT-300 (In) 1.09 CD4'
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      98
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.46363(5)
_cell_length_b                   15.46363(5)
_cell_length_c                   12.29044(10)
_cell_measurement_temperature    7
_cell_volume                     2938.94(3)
_computing_cell_refinement       'Bruker Topas 4.2'
_computing_data_reduction        'Bruker Topas 4.2'
_computing_molecular_graphics    'CrystalImpact Diamond 3.2'
_computing_structure_refinement  'Bruker Topas 4.2'
_computing_structure_solution    'Bruker Topas 4.2'
_diffrn_ambient_temperature      7
_diffrn_detector                 '1520 pixellated 3He tubes'
_diffrn_detector_type            10-70
_diffrn_measurement_device_type  'ISIS WISH diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'ISIS TS2'
_diffrn_source_type              'ISIS WISH diffractometer'
_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            10-70
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        1.21700275
_pd_proc_ls_prof_wR_expected     0.825782602
_pd_proc_ls_prof_wR_factor       1.55980583
_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_goodness_of_fit_all   1.88888193
_cod_data_source_file            ja6b01323_si_004.cif
_cod_data_source_block           NOTT_300_In_1.09_CD4
_cod_database_code               4130223