Versatile rare earth hexanuclear clusters for the design and synthesis of highly-connectedftw-MOFs
Luebke, Ryan; Belmabkhout, Youssef; Weseliński, Łukasz J.; Cairns, Amy J.; Alkordi, Mohamed; Norton, George; Wojtas, Łukasz; Adil, Karim; Eddaoudi, Mohamed; Chem. Sci. 6 (2015) 4095–; doi:10.1039/C5SC00614G

data_1519415
_publ_section_title
;
 Versatile rare earth hexanuclear clusters for the design and synthesis of
 highly-connectedftw-MOFs
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4095
_journal_paper_doi               10.1039/C5SC00614G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C114 H86 O52 Y6'
_chemical_formula_weight         2821.29
_chemical_name_systematic        Y-ftw-MOF-1
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   19.3042(5)
_cell_length_b                   19.3042(5)
_cell_length_c                   19.3042(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7193.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_source         'Incoatec I\mS microfocus X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21081
_diffrn_reflns_theta_full        65.96
_diffrn_reflns_theta_max         65.96
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                1032
_reflns_number_total             1288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00614g2.cif
_cod_data_source_block           Y-ftw-MOf-1
_cod_depositor_comments
'Adding full bibliography for 1519415--1519417.cif.'
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               1519415