Discovery and introduction of a (3,18)-connected net as an ideal blueprint for the design of metal-organic frameworks
Vincent Guillerm; Lukasz J. Weselinski; Youssef Belmabkhout; Amy J. Cairns; Valerio D Elia; Lukasz Wojtas; Karim Adil; Mohamed Eddaoudi; Nature Chemistry 6 (2014) 673–680; doi:10.1038/nchem.1982

data_1552056
_publ_section_title
;
 Discovery and introduction of a (3,18)-connected net as an ideal
 blueprint for the design of metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              673
_journal_page_last               680
_journal_paper_doi               10.1038/nchem.1982
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C80 H59 F11 N2 O37 Tb6'
_chemical_formula_weight         2802.81
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2613(9)
_cell_length_b                   15.2613(9)
_cell_length_c                   19.9030(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4635.6(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15561
_diffrn_reflns_theta_full        66.43
_diffrn_reflns_theta_max         66.43
_diffrn_reflns_theta_min         6.05
_exptl_absorpt_coefficient_mu    22.975
_exptl_absorpt_correction_T_max  0.6565
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+25.0731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                1826
_reflns_number_total             2088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1982-s4.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               1552056