Enhanced Gas Uptake in a Microporous Metal-Organic Framework <i>via</i> a Sorbate Induced-Fit Mechanism.
Yu, Mei-Hui; Space, Brian; Franz, Douglas; Zhou, Wei; He, Chaohui; Li, Libo; Krishna, Rajamani; Chang, Ze; Li, Wei; Hu, Tong-Liang; Bu, Xian-He; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b07807

data_4127285
_publ_section_title
;
 Enhanced Gas Uptake in a Microporous Metal-Organic Framework <i>via</i> a
 Sorbate Induced-Fit Mechanism.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07807
_journal_year                    2019
_chemical_formula_sum            'C15 H6 Cu F N O8'
_chemical_formula_weight         410.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 108.725(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5570(8)
_cell_length_b                   11.4035(9)
_cell_length_c                   14.3239(12)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    195
_cell_measurement_theta_max      74.2520
_cell_measurement_theta_min      4.4110
_cell_volume                     1633.1(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      195
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7937
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.695
_diffrn_reflns_theta_min         4.422
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+1.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2490
_reflns_number_total             3214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NKU-FlexMOF-1a-CO2.cif
_cod_data_source_block           NKU-FlexMOF-1a-CO2
_cod_database_code               4127285
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.462
_shelx_estimated_absorpt_t_max   0.634
_shelx_res_checksum              36702
_shelx_hkl_checksum              21444