Single Crystal Proton Conduction Study of a Metal Organic Framework of Modest Water Stability.
Lin, Jian-Bin; Romero, Zaida; Shimizu, George K. H.; Joarder, Biplab; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b03397

data_4126061
_publ_section_title
;
 Single Crystal Proton Conduction Study of a Metal Organic Framework of
 Modest Water Stability.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b03397
_journal_year                    2017
_chemical_formula_sum            'C13 H3 In0.5 N3 O11 S'
_chemical_formula_weight         466.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   14.068(3)
_cell_length_b                   14.068(3)
_cell_length_c                   12.289(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2432.1(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.644
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             922
_refine_diff_density_max         1.931
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.352
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_extinction_coef       0.051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1708P)^2^+5.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2177
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03397_si_001.cif
_cod_data_source_block           l
_cod_original_cell_volume        2432.1(11)
_cod_original_formula_sum        'C13 H3 In0.50 N3 O11 S'
_cod_database_code               4126061
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95554
_shelx_hkl_checksum              72121