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_4102409
_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, 1.4(C H2 Cl2)'
_chemical_formula_sum            'C85.4 H82.8 As4 Cl2.8 Pt2'
_chemical_formula_weight         1898.24
_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                87.5500(10)
_cell_angle_beta                 79.1420(10)
_cell_angle_gamma                83.8340(10)
_cell_formula_units_Z            1
_cell_length_a                   12.25080(10)
_cell_length_b                   12.28270(10)
_cell_length_c                   12.7841(2)
_cell_measurement_reflns_used    112592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.785
_cell_measurement_theta_min      2.546
_cell_volume                     1877.79(4)
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81055
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930.8
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.706
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         19733
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+2.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                17943
_reflns_number_total             19733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1002313_si_002_3.cif
_cod_data_source_block           compd_2b
_cod_original_sg_symbol_Hall     -P1
_cod_original_formula_sum        'C85.40 H82.80 As4 Cl2.80 Pt2'
_cod_database_code               4102409