Turning Flexibility into Rigidity: Stepwise Locking of Interpenetrating Networks in a MOF Crystal through Click Reaction
Jędrzejowski, Damian; Pander, Marzena; Nitek, Wojciech; Bury, Wojciech; Matoga, Dariusz; Chemistry of Materials 33 (2021) 7509–7517; doi:10.1021/acs.chemmater.1c02451

data_4004028
_publ_section_title
;
 Turning Flexibility into Rigidity: Stepwise Locking of Interpenetrating
 Networks in a MOF Crystal through Click Reaction
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7509
_journal_page_last               7517
_journal_paper_doi               10.1021/acs.chemmater.1c02451
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C40 H39 Cd N9 O7'
_chemical_formula_sum            'C40 H39 Cd N9 O7'
_chemical_formula_weight         870.2
_chemical_name_common            JUK-20-noh
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-24T13:08:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6808(3)
_cell_length_b                   15.8316(2)
_cell_length_c                   16.3301(3)
_cell_measurement_reflns_used    32621
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.142
_cell_volume                     5332.74(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397343
_diffrn_orient_matrix_UB_12      -0.0031385
_diffrn_orient_matrix_UB_13      -0.0762122
_diffrn_orient_matrix_UB_21      -0.0629593
_diffrn_orient_matrix_UB_22      0.006631
_diffrn_orient_matrix_UB_23      -0.0560515
_diffrn_orient_matrix_UB_31      0.0056632
_diffrn_orient_matrix_UB_32      0.0970316
_diffrn_orient_matrix_UB_33      0.0012602
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.477
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+12.6968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0
_reflns_number_gt                9046
_reflns_number_total             10104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_2065041_JUK-20-noh.cif
_cod_data_source_block           JUK-20-noh
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4004028
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              7200
_shelx_hkl_checksum              43755
_shelx_fab_checksum              91373