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_4004031
_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         'C32 H27 Cd N11 O6'
_chemical_formula_sum            'C32 H27 Cd N11 O6'
_chemical_formula_weight         774.04
_chemical_name_common            JUK-20
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-24T13:31:32-00:00
_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                86.129(2)
_cell_angle_beta                 85.252(2)
_cell_angle_gamma                70.324(3)
_cell_formula_units_Z            4
_cell_length_a                   20.4536(5)
_cell_length_b                   15.7247(5)
_cell_length_c                   17.0953(2)
_cell_measurement_reflns_used    29467
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.972
_cell_volume                     5154.9(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.97
_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      -0.0042554
_diffrn_orient_matrix_UB_12      -0.0901826
_diffrn_orient_matrix_UB_13      0.0085704
_diffrn_orient_matrix_UB_21      -0.0276232
_diffrn_orient_matrix_UB_22      0.0034198
_diffrn_orient_matrix_UB_23      0.0795081
_diffrn_orient_matrix_UB_31      -0.1003185
_diffrn_orient_matrix_UB_32      0.0068532
_diffrn_orient_matrix_UB_33      0.0054529
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            111066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.997
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.274
_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 purple'
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.041
_refine_diff_density_max         3.78
_refine_diff_density_min         -1.3
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         19301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+8.6873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0
_reflns_number_gt                15898
_reflns_number_total             19301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_2065038_JUK-20.cif
_cod_data_source_block           JUK-20
_cod_database_code               4004031
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              88995
_shelx_hkl_checksum              22206
_shelx_fab_checksum              27661