A highly robust heterometallic Tb<sup>III</sup>/Ni<sup>II</sup>-organic framework for C<sub>2</sub> hydrocarbon separation and capture.
Chen, Hongtai; Zhuang, Gui-Lin; Fan, Liming; Zhang, Xiutang; Gao, Lin-Na; Sun, Di; Chemical communications (Cambridge, England) 56 (2020) 2047–2050; doi:10.1039/c9cc09425c

data_7125860
_publ_section_title
;
 A highly robust heterometallic Tb<sup>III</sup>/Ni<sup>II</sup>-organic
 framework for C<sub>2</sub> hydrocarbon separation and capture.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2047
_journal_page_last               2050
_journal_paper_doi               10.1039/c9cc09425c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C87 H39 N3 Ni3 O39 Tb3'
_chemical_formula_weight         2403.05
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   47.989(10)
_cell_length_b                   47.989(10)
_cell_length_c                   13.297(3)
_cell_measurement_temperature    150(2)
_cell_volume                     26520(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24198
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.544
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7038
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1560P)^2^+604.2634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                3314
_reflns_number_total             5468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc09425c2.cif
_cod_data_source_block           m2130_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 7125860.cif.'
_cod_database_code               7125860