Cooperative Activation of X-H (X = H, C, O, N) Bonds by a Pt(0)/Ag(I) Metal-Only Lewis Pair
Hidalgo, Nereida; Maya, Celia; Campos, Jesús; Chemical Communications  (2019) –; doi:10.1039/C9CC03008E

data_7123493
_publ_section_title
;
 Cooperative Activation of X-H (X = H, C, O, N) Bonds by a Pt(0)/Ag(I)
 Metal-Only Lewis Pair
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03008E
_journal_year                    2019
_chemical_formula_sum            'C27 H56 Ag0.5 F3 N O2 P2 Pt S'
_chemical_formula_weight         826.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-10 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                86.336(4)
_cell_angle_beta                 65.642(2)
_cell_angle_gamma                60.390(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0486(7)
_cell_length_b                   12.1884(10)
_cell_length_c                   14.5657(11)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.30
_cell_volume                     1667.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27272
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.031
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical 
 X-ray Solutions, Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             831
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0454
_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^)+(0.1000P)^2^+0.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6611
_reflns_number_total             8249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03008e2.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C27 H56 Ag0.50 F3 N O2 P2 Pt S'
_cod_database_code               7123493
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              44399