One-Pot and Step-by-Step N-Assisted CPh−H Activation in 2-(4-Bromophenyl)imidazol[1,2-a]pyridine: Synthesis of a New C,N-Cyclometalated Compound [{Pt(C∧N)(μ-Cl)}2] as Precursor of Luminescent Platinum(II) Compounds
Forniés, Juan; Sicilia, Violeta; Larraz, Carmen; Camerano, José A.; Martín, Antonio; Casas, José M.; Tsipis, Athanassios C.; Organometallics 29 (2010) 1396–; doi:10.1021/om901032v

data_4067610
_publ_section_title
;
 One-Pot and Step-by-Step N-Assisted CPh&#x2212;H Activation in
 2-(4-Bromophenyl)imidazol[1,2-a]pyridine: Synthesis of a New
 C,N-Cyclometalated Compound [{Pt(C&#x2227;N)(\m-Cl)}2] as Precursor of
 Luminescent Platinum(II) Compounds
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1396
_journal_paper_doi               10.1021/om901032v
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C17 H16 Br Cl N2 Pt'
_chemical_formula_weight         558.77
_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                87.2887(10)
_cell_angle_beta                 73.8058(9)
_cell_angle_gamma                81.2471(9)
_cell_formula_units_Z            2
_cell_length_a                   8.81750(10)
_cell_length_b                   9.55110(10)
_cell_length_c                   10.63720(10)
_cell_measurement_reflns_used    15367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6809
_cell_measurement_theta_min      3.9564
_cell_volume                     850.256(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
  1 omega  -53.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   77.0000  180.0000    0.0000    0.0000 212

  2 omega  -53.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   77.0000   60.0000    0.0000    0.0000 212

  3 omega  -53.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   77.0000  270.0000    0.0000    0.0000 212

  4 omega  -53.00    2.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   77.0000    0.0000    0.0000    0.0000 110

  5 omega   -2.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053   77.0000  300.0000    0.0000    0.0000 110

  6 omega  -11.00   44.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2271   77.0000  150.0000    0.0000    0.0000 110

  7 omega  -95.00   55.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053    0.0000  240.0000    0.0000    0.0000 300

  8 omega  -95.00   55.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053    0.0000   60.0000    0.0000    0.0000 300

  9 omega  -95.00   55.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053    0.0000  330.0000    0.0000    0.0000 300

 10 omega  -95.00   55.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053    0.0000    0.0000    0.0000    0.0000 300

 11 omega  -95.00  -58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -19.8053    0.0000  270.0000    0.0000    0.0000 74

;
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    10.755
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_correction_T_min  0.1055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.6139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3612
_reflns_number_total             3777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901032v_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        850.256(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067610