Carboxylic acid ligand substituent impacts hydrosilylation activity of platinum single atom catalysts on ceria
Maciulis, Nicholas A.; Wasim, Eman; Rezvani, Fereshteh; Pink, Maren; Sterbinsky, George E.; Caulton, Kenneth G.; Tait, Steven L.; Catalysis Science & Technology 12 (2022) 7349–7360; doi:10.1039/D2CY01017H

data_1567796
_publ_section_title
;
 Carboxylic acid ligand substituent impacts hydrosilylation activity of
 platinum single atom catalysts on ceria
;
_journal_issue                   24
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7349
_journal_page_last               7360
_journal_paper_doi               10.1039/D2CY01017H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'0.98 (C13H6N2O5), 0.98 SO(CH3)2, 0.02 PtClC13H4N2O5'
_chemical_formula_sum            'C14.96 H11.84 Cl0.02 N2 O5.98 Pt0.02 S0.98'
_chemical_formula_weight         351.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4225(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2283(5)
_cell_length_b                   12.4939(4)
_cell_length_c                   8.2937(2)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.89
_cell_volume                     1458.44(8)
_computing_cell_refinement       'SAINT V8.38A (BrukerNano, 2017)'
_computing_data_collection       'BIS v6.2.9 (BrukerNano, 2018)'
_computing_data_reduction        'SAINT V8.38A (BrukerNano, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.1-0 (BrukerNano, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'0.50 degree frames measured for 1 and 1.5 seconds each'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            78401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke, 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. (2015), 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0419P)^2^+1.0894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2861
_reflns_number_total             3356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01017h2.cif
_cod_data_source_block           20140
_cod_depositor_comments          'Adding full bibliography for 1567796.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567796
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              32620