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_4004033
_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         'C19 H16 N4'
_chemical_formula_sum            'C19 H16 N4'
_chemical_formula_weight         300.36
_chemical_name_common            DPT-nor
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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             2020-12-08T19:16:09-00:00
_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                 96.570(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6147(6)
_cell_length_b                   9.0978(5)
_cell_length_c                   15.2177(9)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.995
_cell_measurement_theta_min      4.181
_cell_volume                     1459.93(14)
_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-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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      0.1249116
_diffrn_orient_matrix_UB_12      -0.0656472
_diffrn_orient_matrix_UB_13      0.0449604
_diffrn_orient_matrix_UB_21      0.035143
_diffrn_orient_matrix_UB_22      -0.0499229
_diffrn_orient_matrix_UB_23      -0.0908173
_diffrn_orient_matrix_UB_31      0.0675491
_diffrn_orient_matrix_UB_32      0.1476598
_diffrn_orient_matrix_UB_33      -0.0106141
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.837
_diffrn_reflns_theta_min         1.931
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.504
_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    1.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0
_reflns_number_gt                2480
_reflns_number_total             2748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_2065044_dpt-nor.cif
_cod_data_source_block           DPT-nor
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4004033
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.997
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95291
_shelx_hkl_checksum              45153