High Catalytic Performance of a CeO<sub>2</sub>-Supported Ni Catalyst for Hydrogenation of Nitroarenes, Fabricated via Coordination-Assisted Strategy.
She, Wei; Qi, Tianqinji; Cui, Mengxing; Yan, Pengfei; Ng, Seik Weng; Li, Weizuo; Li, Guangming; ACS applied materials & interfaces 10 (2018) 14698–14707; doi:10.1021/acsami.8b01187

data_4515342
_publ_section_title
;
 High Catalytic Performance of a CeO<sub>2</sub>-Supported Ni Catalyst for
 Hydrogenation of Nitroarenes, Fabricated via Coordination-Assisted
 Strategy.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14698
_journal_page_last               14707
_journal_paper_doi               10.1021/acsami.8b01187
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C33 H39 N6 O12 Tb'
_chemical_formula_sum            'C33 H39 N6 O12 Tb'
_chemical_formula_weight         870.63
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   16.3738(6)
_cell_length_b                   16.3738(6)
_cell_length_c                   56.467(3)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3980
_cell_measurement_theta_min      3.8090
_cell_volume                     13110.7(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            10624
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    1.676
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             5280
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.91184
_platon_squeeze_details
;
The eighteen 70 A3 voids are assumed to hold a methanol molecule each, and the
twelve 140 A3 voids are assumed to hold a dichloromethane molecule each.
;
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+124.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2385
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b01187_si_002.cif
_cod_data_source_block           tb
_cod_original_cell_volume        13110.7(14)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4515342
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              72738
_shelx_hkl_checksum              5330
_shelx_fab_checksum              47416