Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.
Liu, Jian; Ye, Jingyun; Li, Zhanyong; Otake, Ken-Ichi; Liao, Yijun; Peters, Aaron W.; Noh, Hyunho; Truhlar, Donald G.; Gagliardi, Laura; Cramer, Christopher J.; Farha, Omar K.; Hupp, Joseph T.; Journal of the American Chemical Society 140 (2018) 11174–11178; doi:10.1021/jacs.8b06006

data_4132747
_publ_section_title
;
 Beyond the Active Site: Tuning the Activity and Selectivity of a
 Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11174
_journal_page_last               11178
_journal_paper_doi               10.1021/jacs.8b06006
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C88 H44 O32 Zr6 (C5 F6 H2)4'
_chemical_formula_sum            'C108 H52 F24 O32 Zr6'
_chemical_formula_weight         2864.81
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.341(3)
_cell_length_b                   39.341(3)
_cell_length_c                   16.4692(16)
_cell_measurement_reflns_used    1198
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      2.16
_cell_volume                     22075(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2118
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            35721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.817
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_min         0.598
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             6348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06006_si_002.cif
_cod_data_source_block           NU1000-Facac-ALD
_cod_original_cell_volume        22075(4)
_cod_database_code               4132747
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              75378
_shelx_hkl_checksum              10774
_shelx_fab_checksum              99270