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_4067611
_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            'C32 H24 Br Cl4 N2 P Pt'
_chemical_formula_weight         884.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3525(5)
_cell_length_b                   8.16600(10)
_cell_length_c                   20.4811(5)
_cell_measurement_reflns_used    14693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9194
_cell_measurement_theta_min      3.8636
_cell_volume                     3003.54(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
  1 omega  -28.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8053   77.0000  270.0000 81

  2 omega  -40.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271    0.0000  300.0000 128

  3 omega   59.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271  179.0000  300.0000 35

  4 omega  -11.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271   77.0000    0.0000 106

  5 omega   34.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271  179.0000  240.0000 49

  6 omega  -50.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2271  -45.0000  283.0000 99

;
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0278417815
_diffrn_orient_matrix_UB_12      0.0485750987
_diffrn_orient_matrix_UB_13      -0.0021352315
_diffrn_orient_matrix_UB_21      0.0205479082
_diffrn_orient_matrix_UB_22      0.0011899567
_diffrn_orient_matrix_UB_23      0.0392008114
_diffrn_orient_matrix_UB_31      0.0190585653
_diffrn_orient_matrix_UB_32      -0.0720785927
_diffrn_orient_matrix_UB_33      -0.0008247146
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.8303
_exptl_absorpt_correction_T_min  0.1557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                5636
_reflns_number_total             7092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901032v_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        3003.53(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4067611