Electrophilic activation of alkynes promoted by a cationic alkylidene complex of Pt(ii)
Alcaide, María M.; Sánchez, Práxedes; Álvarez, Eleuterio; Maya, Celia; López-Serrano, Joaquín; Peloso, Riccardo; Dalton Transactions  (2022) –; doi:10.1039/D2DT00811D

data_7709856
_publ_section_title
;
 Electrophilic activation of alkynes promoted by a cationic alkylidene
 complex of Pt(ii)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00811D
_journal_year                    2022
_chemical_formula_moiety         'C36 H49 P2 Pt, F6 P'
_chemical_formula_sum            'C36 H49 F6 P3 Pt'
_chemical_formula_weight         883.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.9493(8)
_cell_length_b                   18.3544(8)
_cell_length_c                   47.091(2)
_cell_measurement_reflns_used    7113
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      3.38
_cell_volume                     14649.7(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0993
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            154736
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             7072
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.143
_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     849
_refine_ls_number_reflns         18170
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+62.5716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13489
_reflns_number_total             18170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00811d4.cif
_cod_data_source_block           3a
_cod_database_code               7709856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.584
_shelx_res_checksum              93527