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_4127287
_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_moiety         'C13 H6 Cu F N O4, 0.13(N2)'
_chemical_formula_sum            'C52 H24 Cu4 F4 N5 O16'
_chemical_formula_weight         1304.96
_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_date             2018-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.488(2)
_cell_length_b                   10.412(2)
_cell_length_c                   15.057(3)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.173
_cell_measurement_theta_min      2.821
_cell_volume                     1571.3(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       14
_diffrn_reflns_limit_l_max       -20
_diffrn_reflns_limit_l_min       19
_diffrn_reflns_number            3807
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         2.821
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             651
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+4.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             3807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NKU-FlexMOF-1a-N2-a.cif
_cod_data_source_block           NKU-FlexMOF-1a-N2-a
_cod_database_code               4127287
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N13-N14
 1.18 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N13 \\sim N14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.05
Uanis(N13) \\sim Ueq, Uanis(N14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.05
4. Others
 Fixed Sof: N13(0.125) N14(0.125)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C6(H6), C14(H14), C13(H13), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'