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_4102411
_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 Br2 Pt2'
_chemical_formula_sum            'C84 H80 As4 Br2 Pt2'
_chemical_formula_weight         1939.24
_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             08-01-16
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2008-01-16- Report on C84 H80 As4 Br2 Pt2
             by   Anthony C. Willis
             for  Steven Priver and Martin Bennett

2008-01-16- passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0773(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2622(2)
_cell_length_b                   21.2716(2)
_cell_length_c                   24.0645(2)
_cell_measurement_reflns_used    107502
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     7049.36(13)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Watkin et al 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.086
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            142571
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.571
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.38
_refine_diff_density_min         -2.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         16159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial,
(Carruthers & Watkin , 1979, 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:
 6.53 8.58 4.68 1.78
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0780
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                9242
_reflns_number_total             16159
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      625.52
_oxford_refine_ls_scale          0.048094(3)
_oxford_structure_analysis_title '1161019 compd_4b'
_cod_data_source_file            ja1002313_si_002_5.cif
_cod_data_source_block           compd_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4102411