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_7249297
_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            'C41 H37 N6 Nd O6'
_chemical_formula_weight         854.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                 90.956(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.100(2)
_cell_length_b                   15.4370(19)
_cell_length_c                   17.768(3)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      70.8080
_cell_measurement_theta_min      3.5260
_cell_volume                     5512.4(13)
_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_temperature      100(3)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_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  0.2371
_diffrn_reflns_av_unetI/netI     0.2493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.115
_diffrn_reflns_theta_min         3.610
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.380
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4945
_reflns_number_total             11278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00691g2.cif
_cod_data_source_block           Nd-MOF3
_cod_depositor_comments
'Adding full bibliography for 7249294--7249298.cif.'
_cod_original_cell_volume        5512.5(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7249297
_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              67682
_shelx_hkl_checksum              26627
_shelx_fab_checksum              15274