Platinum(II) Complexes with Novel Diisocyanide Ligands: Catalysts in Alkyne Hydroarylation
Vicenzi, Daniele; Sgarbossa, Paolo; Biffis, Andrea; Tubaro, Cristina; Basato, Marino; Michelin, Rino A.; Lanza, Arianna; Nestola, Fabrizio; Bogialli, Sara; Pastore, Paolo; Venzo, Alfonso; Organometallics 32 (2013) 7153–; doi:10.1021/om400859q

data_4081985
_publ_section_title
;
 Platinum(II) Complexes with Novel Diisocyanide Ligands: Catalysts in
 Alkyne Hydroarylation
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7153
_journal_paper_doi               10.1021/om400859q
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C22 H19 N2 O3 P Pt'
_chemical_formula_sum            'C22 H19 N2 O3 P Pt'
_chemical_formula_weight         585.45
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.142(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8710(10)
_cell_length_b                   8.3580(10)
_cell_length_c                   21.583(2)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.98
_cell_volume                     2138.2(4)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'Sir 2011'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    6.662
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abspack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00300(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0447P)^2^+2.4985P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3368
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400859q_si_002.cif
_cod_data_source_block           1'
_cod_database_code               4081985
_shelxl_version_number           2012-9
_shelx_res_checksum              19014
_shelx_hkl_checksum              20306