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_4328623
_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            'C43 H30 Br2 Cl6 N4 Pt2 S4'
_chemical_formula_weight         1493.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.661(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1442(3)
_cell_length_b                   14.5836(2)
_cell_length_c                   20.0940(4)
_cell_measurement_reflns_used    28808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7904
_cell_measurement_theta_min      4.0999
_cell_volume                     4636.14(15)
_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 0.909
_diffrn_measurement_details
;
  1 omega    9.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   76.0000   25.0000 40
  2 omega  -49.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -76.0000  154.0000 92
  3 omega  -80.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000    0.0000 93
  4 omega   37.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000  -60.0000 26
  5 omega  -92.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000 -120.0000 105
  6 omega  -92.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -76.0000   78.0000 105
  7 omega -102.00  -60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000  -30.0000 42
  8 omega  -52.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000    0.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      0.0040927379
_diffrn_orient_matrix_UB_12      -0.0318585961
_diffrn_orient_matrix_UB_13      -0.0251508999
_diffrn_orient_matrix_UB_21      -0.0084963360
_diffrn_orient_matrix_UB_22      -0.0365929412
_diffrn_orient_matrix_UB_23      0.0195378329
_diffrn_orient_matrix_UB_31      -0.0438792520
_diffrn_orient_matrix_UB_32      0.0040646032
_diffrn_orient_matrix_UB_33      -0.0211880298
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    8.316
_exptl_absorpt_correction_T_max  0.7321
_exptl_absorpt_correction_T_min  0.1145
_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            orange
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.650
_refine_diff_density_min         -3.117
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0600P)^2^+25.8627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                9001
_reflns_number_total             11062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201910t_si_002_3.cif
_cod_data_source_block           amt634
_cod_original_cell_volume        4636.13(14)
_cod_database_code               4328623