Porosity control in pillar-layered MOF architectures: hydrogen bonding in amino-functionalized 2-D layers
Tavakoli-Quchani, Fatemeh; Salimi, Alireza; Pour, Ali Nakhaei; CrystEngComm 26 (2024) 4708–4719; doi:10.1039/D4CE00503A

data_7249119
_publ_section_title
;
 Porosity control in pillar-layered MOF architectures: hydrogen bonding in
 amino-functionalized 2-D layers
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4708
_journal_page_last               4719
_journal_paper_doi               10.1039/D4CE00503A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C55 H43 Cd2 N9 O13'
_chemical_formula_sum            'C55 H43 Cd2 N9 O13'
_chemical_formula_weight         1262.78
_chemical_name_common            No.167
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7233(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6934(3)
_cell_length_b                   36.4837(7)
_cell_length_c                   15.7079(4)
_cell_measurement_reflns_used    23129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.60
_cell_measurement_theta_min      3.74
_cell_volume                     6057.3(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59580
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.524
_diffrn_reflns_theta_min         4.183
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_exptl_absorpt_coefficient_mu    6.173
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.4094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7208
_reflns_number_total             11402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00503a2.cif
_cod_data_source_block           ue_02347_sq
_cod_depositor_comments
'Adding full bibliography for 7249119--7249121.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249119
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              18638
_shelx_hkl_checksum              90481
_shelx_fab_checksum              92718