Cuboidal [Ni4O4] cluster as a precursor to recyclable, carbon-supported nickel nanoparticle reduction catalysts
Yuan, Yan-Qiu; Yuan, Feng-Ling; Li, Fei-Long; Hao, Zhi-Min; Guo, Jun; Young, David James; Zhang, Wen-Hua; Lang, Jian-Ping; Dalton Trans.  (2017) –; doi:10.1039/C7DT01579H

data_7042919
_publ_section_title
;
 Cuboidal [Ni4O4] cluster as a precursor to recyclable, carbon-supported
 nickel nanoparticle reduction catalysts
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01579H
_journal_year                    2017
_chemical_formula_moiety         'C72 H96 Cl4 N4 Ni4 O8'
_chemical_formula_sum            'C72 H96 Cl4 N4 Ni4 O8'
_chemical_formula_weight         1522.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.778(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.848(4)
_cell_length_b                   16.941(2)
_cell_length_c                   33.157(4)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.32
_cell_volume                     16755(4)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            248890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.209
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.707
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         20796
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0683P)^2^+274.1526P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15044
_reflns_number_total             20796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01579h2.cif
_cod_data_source_block           Cpd3
_cod_database_code               7042919
_publcif_datablock.id            {afd0038a-b848-487e-a719-04ce8dc7893c}
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2013-2
_shelx_res_checksum              45858
_shelx_fab_checksum              89621