Highly Luminescent Half-Lantern Cyclometalated Platinum(II) Complex: Synthesis, Structure, Luminescence Studies, and Reactivity.
Violeta Sicilia; Juan Forniés; José M Casas; Antonio Martín; José A. López; Carmen Larraz; Pilar Borja; Carmen Ovejero; Daniel Tordera; Henk Bolink; Inorganic Chemistry 51 (2012) 3427–3435; doi:10.1021/ic201910t

data_4328622
_publ_section_title
;
 Highly Luminescent Half-Lantern Cyclometalated Platinum(II) Complex:
 Synthesis, Structure, Luminescence Studies, and Reactivity.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3427
_journal_page_last               3435
_journal_paper_doi               10.1021/ic201910t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42.5 H29 Cl7 N4 Pt2 S4'
_chemical_formula_weight         1362.27
_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                91.2420(10)
_cell_angle_beta                 95.0970(10)
_cell_angle_gamma                98.1890(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3386(2)
_cell_length_b                   17.2028(3)
_cell_length_c                   19.0478(3)
_cell_measurement_reflns_used    46545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8962
_cell_measurement_theta_min      4.1648
_cell_volume                     4306.45(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_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 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
  1 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000   30.0000 26
  2 omega    3.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000   60.0000 63
  3 omega  -11.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000  -30.0000 106
  4 omega  -51.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -40.0000 -177.0000 96
  5 omega   20.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -77.0000 -180.0000 33
  6 omega  -50.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -77.0000  120.0000 105
  7 omega -102.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000    0.0000 70
  8 omega  -92.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  120.0000 105
  9 omega   34.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000   90.0000 68
 10 omega   34.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000  -30.0000 68
 11 omega  -10.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000 -120.0000 106
 12 omega  -50.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -77.0000  -90.0000 105
 13 omega  -11.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000    0.0000 104
 14 omega  -10.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000  -30.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0343768980
_diffrn_orient_matrix_UB_12      -0.0275845735
_diffrn_orient_matrix_UB_13      -0.0034132314
_diffrn_orient_matrix_UB_21      0.0395381903
_diffrn_orient_matrix_UB_22      0.0266334446
_diffrn_orient_matrix_UB_23      0.0185244760
_diffrn_orient_matrix_UB_31      -0.0131920326
_diffrn_orient_matrix_UB_32      -0.0164943285
_diffrn_orient_matrix_UB_33      0.0323832752
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    7.158
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.239
_refine_diff_density_min         -2.628
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         20608
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                15871
_reflns_number_total             20608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201910t_si_002_2.cif
_cod_data_source_block           amt635
_cod_original_formula_sum        'C42.50 H29 Cl7 N4 Pt2 S4'
_cod_database_code               4328622