(113)Cd Nuclear Magnetic Resonance as a Probe of Structural Dynamics in a Flexible Porous Framework Showing Selective O2/N2 and CO2/N2 Adsorption.
Haldar, Ritesh; Inukai, Munehiro; Horike, Satoshi; Uemura, Kazuhiro; Kitagawa, Susumu; Maji, Tapas Kumar; Inorganic chemistry 55 (2016) 4166–4172; doi:10.1021/acs.inorgchem.5b02873

data_4347203
_publ_section_title
;
 (113)Cd Nuclear Magnetic Resonance as a Probe of Structural Dynamics in a
 Flexible Porous Framework Showing Selective O2/N2 and CO2/N2 Adsorption.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4166
_journal_page_last               4172
_journal_paper_doi               10.1021/acs.inorgchem.5b02873
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C14 H12 Cd N O7'
_chemical_formula_weight         418.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.11(3)
_cell_angle_beta                 90.40(9)
_cell_angle_gamma                116.54(8)
_cell_formula_units_Z            2
_cell_length_a                   9.45(3)
_cell_length_b                   9.75(2)
_cell_length_c                   10.29(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     842(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 1.1879
_diffrn_measured_fraction_theta_max 1.1879
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4680
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2374
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2374
_reflns_number_total             4578
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b02873_si_002.cif
_cod_data_source_block           '_Compound2'
_cod_original_cell_volume        842.6(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C14 H12 Cd N O7 '
_cod_database_code               4347203