A series of entangled MOFs constructed from flexible dipyridyl piperazine and rigid dicarboxylate: interpenetration, self-penetration and polycatenation
Ju, Huiyeong; Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; CrystEngComm  (2022) –; doi:10.1039/D2CE00745B

data_7245649
_publ_section_title
;
 A series of entangled MOFs constructed from flexible dipyridyl piperazine
 and rigid dicarboxylate: interpenetration, self-penetration and
 polycatenation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00745B
_journal_year                    2022
_chemical_formula_sum            'C22 H20 N2 O5 Zn'
_chemical_formula_weight         457.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-01 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.6050(10)
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_cell_angle_gamma                70.9640(10)
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_cell_length_b                   10.5603(2)
_cell_length_c                   14.5209(3)
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.29
_cell_volume                     1001.62(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.079
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0808
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_reflns_number_gt                3439
_reflns_number_total             3924
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1001.63(4)
_cod_database_code               7245649
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_shelx_res_checksum              64462
_shelx_hkl_checksum              73302