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_4102413
_publ_contact_author_address
;
School of Applied Sciences,
Applied Chemistry,
RMIT University,
GPO Box 2476V,
Melbourne, Victoria, 3001, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        '  Suresh K. Bhargava '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_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_compound_source        ' from RMIT University'
_chemical_formula_moiety         'C86 H80 As4 N2 Pt2, C H2 Cl2'
_chemical_formula_sum            'C87 H82 As4 Cl2 N2 Pt2'
_chemical_formula_weight         1916.40
_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
_audit_creation_date             08-12-01
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-12-01- Report on C87 H82 As4 Cl2 N2 Pt2
              by   Anthony C. Willis
              for  Steven Priver and Martin Bennett

2008-12-02- passes checkcif tests with minor warnings
;
_cell_angle_alpha                76.3730(5)
_cell_angle_beta                 77.1321(6)
_cell_angle_gamma                63.1672(6)
_cell_formula_units_Z            2
_cell_length_a                   13.2149(1)
_cell_length_b                   13.6749(2)
_cell_length_c                   23.5355(3)
_cell_measurement_reflns_used    72204
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3655.02(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82764
_diffrn_reflns_theta_full        30.098
_diffrn_reflns_theta_max         30.098
_diffrn_reflns_theta_min         2.651
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.742
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8585
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         21441
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002843
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  Method= Modified Sheldrick
  w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P]
  ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0637
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                16301
_reflns_number_total             21441
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      57.31
_oxford_refine_ls_r_factor_ref   0.0450
_oxford_refine_ls_scale          0.19709(3)
_oxford_reflns_number_all        21441
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '11281202 compd_6b'
_cod_data_source_file            ja1002313_si_002_7.cif
_cod_data_source_block           compd_6b
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4102413