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_1552054
_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            'C162 H90 O47 Y9'
_chemical_formula_weight         3588.53
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.2055(11)
_cell_length_b                   22.2055(11)
_cell_length_c                   33.1729(17)
_cell_measurement_temperature    100(2)
_cell_volume                     14165.6(12)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37133
_diffrn_reflns_theta_full        65.06
_diffrn_reflns_theta_max         65.06
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.7530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3578
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                2492
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1982-s2.cif
_cod_data_source_block           gea-MOF-1_(KAUST_Mohamed_EDDAOUDI)
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               1552054