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_4102412
_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         'C84 H80 As4 I2 Pt2'
_chemical_formula_sum            'C84 H80 As4 I2 Pt2'
_chemical_formula_weight         2033.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-12-18
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-12-18- Report on C84 H80 As4 I2 Pt2
              by   Anthony C. Willis
              for  Steven Priver and Martin Bennett

2008-12-19- passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1147(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2887(5)
_cell_length_b                   21.2992(8)
_cell_length_c                   24.2678(9)
_cell_measurement_reflns_used    433015
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     7130.1(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.084
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67337
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.558
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
  Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3912.004
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.38
_refine_diff_density_min         -4.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12401
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002443
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
  where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
  Method = Robust Weighting (Prince, 1982)
  W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
  A~i~ are:
  16.4 15.4 4.52
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0959
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0959
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                7783
_reflns_number_total             12447
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.98
_oxford_diffrn_Wilson_scale      241.72
_oxford_refine_ls_r_factor_ref   0.0926
_oxford_refine_ls_scale          0.088
_oxford_reflns_number_all        12401
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '1221255 compd_5b'
_cod_data_source_file            ja1002313_si_002_6.cif
_cod_data_source_block           compd_5b
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4102412