Site-Selective CO2 Reduction over Highly Dispersed Ru-SnOx Sites Derived from a [Ru@Sn9]6‒ Zintl Cluster
Wang, Yanru; Zhang, Chao; Wang, Xiuyi; Guo, Jinqiu; Sun, Zhong-Ming; Zhang, Hongbo; ACS Catalysis  (2020) 7808–; doi:10.1021/acscatal.0c01253

data_4517828
_publ_section_title
;
 Site-Selective CO2 Reduction over Highly Dispersed Ru-SnOx Sites Derived
 from a [Ru@Sn9]6-- Zintl Cluster
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              7808
_journal_paper_doi               10.1021/acscatal.0c01253
_journal_year                    2020
_chemical_formula_sum            'C10 H20 K12 N10 O0 Ru2 Sn18'
_chemical_formula_weight         3088.12
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.911(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.327(3)
_cell_length_b                   31.192(5)
_cell_length_c                   13.692(3)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9915
_cell_measurement_theta_min      2.176
_cell_volume                     6522(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.158
_diffrn_reflns_theta_min         1.485
_exptl_absorpt_coefficient_mu    7.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_description       needle
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.125
_exptl_transmission_factor_min   0.105
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+22.3314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4739
_reflns_number_total             6505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c01253_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517828
_shelxl_version_number           2014-3
_shelx_res_checksum              8149
_shelx_hkl_checksum              73184