Unprecedented Near-Infrared (NIR) Emission in Diplatinum(III) (d7-d7) Complexes at Room Temperature
Martin A. Bennett; Suresh K. Bhargava; Eddie Chung-Chin Cheng; Wai Han Lam; Terence Kwok-Ming Lee; Steven H. Privér; Jörg Wagler; Anthony C. Willis; Wing-Wah Yam, Vivian; Journal of the American Chemical Society 132 (2010) 7094–7103; doi:10.1021/ja1002313

data_4102407
_publ_contact_author_address
;
School of Applied Sciences,
Applied Chemistry,
RMIT University,
GPO Box 2476V,
Melbourne, Victoria, 3001, Australia
;
_publ_contact_author_name        '  Suresh K. Bhargava '
_publ_section_title
;
 Unprecedented Near-Infrared (NIR) Emission in Diplatinum(III) (d7-d7)
 Complexes at Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7094
_journal_page_last               7103
_journal_paper_doi               10.1021/ja1002313
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C84 H80 As4 Pt2, C H2 Cl2'
_chemical_formula_sum            'C85 H82 As4 Cl2 Pt2'
_chemical_formula_weight         1864.27
_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                95.1830(10)
_cell_angle_beta                 106.8150(10)
_cell_angle_gamma                112.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   12.65300(10)
_cell_length_b                   15.2413(2)
_cell_length_c                   21.8305(2)
_cell_measurement_reflns_used    98874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     3634.60(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87113
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.770
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.479
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         21192
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+3.5355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                18216
_reflns_number_total             21192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1002313_si_002_1.cif
_cod_data_source_block           compd_1b_mod1
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4102407