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_4004027
_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         'C34 H29 Cd N9 O6'
_chemical_formula_sum            'C34 H29 Cd N9 O6'
_chemical_formula_weight         772.06
_chemical_name_common            JUK-20-eve
_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   mixed
_audit_creation_date             2021-02-05T15:12:17-00:00
_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                84.446(4)
_cell_angle_beta                 85.324(4)
_cell_angle_gamma                69.545(6)
_cell_formula_units_Z            4
_cell_length_a                   20.5838(13)
_cell_length_b                   15.8576(9)
_cell_length_c                   16.9689(6)
_cell_measurement_reflns_used    12330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.031
_cell_measurement_theta_min      2.865
_cell_volume                     5158.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228747
_diffrn_orient_matrix_UB_12      -0.0092871
_diffrn_orient_matrix_UB_13      0.0357335
_diffrn_orient_matrix_UB_21      -0.0094305
_diffrn_orient_matrix_UB_22      0.0410087
_diffrn_orient_matrix_UB_23      0.0060559
_diffrn_orient_matrix_UB_31      -0.0409772
_diffrn_orient_matrix_UB_32      -0.0006605
_diffrn_orient_matrix_UB_33      -0.0065282
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    0.994
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.94
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         26866
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.055
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0
_reflns_number_gt                15369
_reflns_number_total             26866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_2065042_JUK-20-eve.cif
_cod_data_source_block           JUK-20-eve
_cod_database_code               4004027
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              13297
_shelx_hkl_checksum              39621
_shelx_fab_checksum              87677