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_7709857
_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         'C34 H53 P2 Pt, B F4'
_chemical_formula_sum            'C34 H53 B F4 P2 Pt'
_chemical_formula_weight         805.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.286(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8390(12)
_cell_length_b                   11.7018(10)
_cell_length_c                   24.993(2)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.91
_cell_volume                     3456.8(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0582
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46412
_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         25.250
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    4.195
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5373
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00811d4.cif
_cod_data_source_block           3c
_cod_original_cell_volume        3456.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709857
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              88267