Pillared lanthanide metal organic frameworks with sinusoidal channels formed from bent mixed-donor phenanthroline based ligands of different length
Wang, Shengyu; Macreadie, Lauren K.; Hanton, Lyall R.; CrystEngComm 26 (2024) 5541–5549; doi:10.1039/D4CE00691G

data_7249298
_publ_section_title
;
 Pillared lanthanide metal organic frameworks with sinusoidal channels
 formed from bent mixed-donor phenanthroline based ligands of different
 length
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5541
_journal_page_last               5549
_journal_paper_doi               10.1039/D4CE00691G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C42 H27.5 Gd N4.5 O6.62'
_chemical_formula_weight         858.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.618(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8521(12)
_cell_length_b                   15.2782(4)
_cell_length_c                   29.4804(11)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      2.9830
_cell_volume                     11157.2(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.523
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63387
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.07216
_exptl_crystal_size_mid          0.03949
_exptl_crystal_size_min          0.03700
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         22175
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0935
_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^)+(0.1459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9896
_reflns_number_total             22175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00691g2.cif
_cod_data_source_block           Gd-MOF2
_cod_depositor_comments
'Adding full bibliography for 7249294--7249298.cif.'
_cod_original_cell_volume        11157.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H27.50 Gd N4.50 O6.62'
_cod_database_code               7249298
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              63405
_shelx_hkl_checksum              99804
_shelx_fab_checksum              27576