Highly Active Platinum Catalysts for Nitrile and Cyanohydrin Hydration: Catalyst Design and Ligand Screening via High-Throughput Techniques.
Xing, Xiangyou; Xu, Chen; Chen, Bo; Li, Chengcheng; Virgil, Scott C.; Grubbs, Robert H.; Journal of the American Chemical Society 140 (2018) 17782–17789; doi:10.1021/jacs.8b11667

data_4133610
_publ_section_title
;
 Highly Active Platinum Catalysts for Nitrile and Cyanohydrin Hydration:
 Catalyst Design and Ligand Screening via High-Throughput Techniques.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17782
_journal_page_last               17789
_journal_paper_doi               10.1021/jacs.8b11667
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C36 H35 Cl Fe O P3 Pt, C F3 O3 S'
_chemical_formula_sum            'C37 H35 Cl F3 Fe O4 P3 Pt S'
_chemical_formula_weight         1012.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337),
 SHELXL-2017/1,
 and manual edit
;
_cell_angle_alpha                74.877(11)
_cell_angle_beta                 79.712(18)
_cell_angle_gamma                89.614(12)
_cell_formula_units_Z            4
_cell_length_a                   12.020(4)
_cell_length_b                   14.966(4)
_cell_length_c                   21.674(7)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.11
_cell_measurement_theta_min      2.18
_cell_volume                     3700(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_data_collection
'BIS 2016.1.0.1/29-Jan-2016 && APEX3_2016.9-0'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Area Detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            536375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         43.791
_diffrn_reflns_theta_min         0.990
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0939 before and 0.0489 after correction. 
The Ratio of minimum to maximum transmission is 0.7230. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.168
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         56884
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.6715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44807
_reflns_number_total             56884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11667_si_002.cif
_cod_data_source_block           a17006
_cod_database_code               4133610
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              47935
_shelx_hkl_checksum              97730