Reticular Synthesis of HKUST-like tbo-MOFs with Enhanced CH4 Storage.
Spanopoulos, Ioannis; Tsangarakis, Constantinos; Klontzas, Emmanuel; Tylianakis, Emmanuel; Froudakis, George; Adil, Karim; Belmabkhout, Youssef; Eddaoudi, Mohamed; Trikalitis, Pantelis N.; Journal of the American Chemical Society 138 (2016) 1568–1574; doi:10.1021/jacs.5b11079

data_4124839
_publ_section_title
;
 Reticular Synthesis of HKUST-like tbo-MOFs with Enhanced CH4 Storage.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1568
_journal_page_last               1574
_journal_paper_doi               10.1021/jacs.5b11079
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C64 H34 O20 Zn4'
_chemical_formula_weight         1384.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.920(5)
_cell_length_b                   28.560(6)
_cell_length_c                   40.270(8)
_cell_measurement_reflns_used    2211
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      1.519
_cell_volume                     29811(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  PILATUS
_diffrn_radiation_wavelength     0.91841
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_laue_measured_fraction_full 0.737
_diffrn_reflns_laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            27643
_diffrn_reflns_point_group_measured_fraction_full 0.737
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        33.439
_diffrn_reflns_theta_max         30.381
_diffrn_reflns_theta_min         1.519
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.617
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.820
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.653
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1413
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4933
_refine_ls_wR_factor_ref         0.4954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5067
_reflns_number_total             5287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b11079_si_003.cif
_cod_data_source_block           Zn-tbo
_cod_depositor_comments
'Adding full bibliography for 4124839--4124840.cif.'
_cod_database_code               4124839
_shelxl_version_number           2013-4
_shelx_res_checksum              72237
_shelx_hkl_checksum              70815