A New Cyclometalation Motif: Synthesis, Characterization, Structures, and Reactivity of Pallada- and Platinacycles with a Bidentate {C(sp2,cyrhetrene),N}−Ligand
Cautivo, Teresa; Klahn, Hugo; Godoy, Fernando; López, Concepción; Font-Bardía, Mercè; Calvet, Teresa; Gutierrez-Puebla, Enrique; Monge, Angeles; Organometallics 30 (2011) 5578–; doi:10.1021/om200310r

data_4064751
_publ_section_title
;
 A New Cyclometalation Motif: Synthesis, Characterization, Structures, and
 Reactivity of Pallada- and Platinacycles with a Bidentate
 {C(sp2,cyrhetrene),N}&#x2212;Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5578
_journal_paper_doi               10.1021/om200310r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C31 H22 Cl N O3 P Pt Re'
_chemical_formula_sum            'C31 H22 Cl N O3 P Pt Re'
_chemical_formula_weight         904.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.34(2)
_cell_angle_beta                 92.51(2)
_cell_angle_gamma                104.11(3)
_cell_formula_units_Z            2
_cell_length_a                   9.282(4)
_cell_length_b                   10.126(3)
_cell_length_c                   16.423(4)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1417.6(9)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    9.378
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.627
_refine_diff_density_min         -4.781
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.6924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                6521
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200310r_si_001.cif
_cod_data_source_block           chom56a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1417.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064751