Dinuclear Platinum(II) Terpyridyl Complexes with apara-Diselenobenzoquinone Organometallic Linker: Synthesis, Structures, and Room-Temperature Phosphorescence
Moussa, Jamal; Wong, Keith Man-Chung; Le Goff, Xavier F.; Rager, Marie Noelle; Chan, Carmen Ka-Man; Yam, Vivian Wing-Wah; Amouri, Hani; Organometallics 32 (2013) 4985–; doi:10.1021/om400700t

data_4081419
_publ_section_title
;
 Dinuclear Platinum(II) Terpyridyl Complexes with
 apara-Diselenobenzoquinone Organometallic Linker: Synthesis,
 Structures, and Room-Temperature Phosphorescence
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4985
_journal_paper_doi               10.1021/om400700t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety
'C46 H41 Ir N6 Pt2 Se2, 4(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C54 H47 F12 Ir N8 O12 Pt2 S4 Se2'
_chemical_formula_weight         2096.54
_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                69.701(1)
_cell_angle_beta                 88.746(1)
_cell_angle_gamma                75.607(1)
_cell_formula_units_Z            2
_cell_length_a                   12.690(1)
_cell_length_b                   16.024(1)
_cell_length_c                   17.340(1)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3195.2(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31447
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    7.816
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.174
_refine_diff_density_min         -3.664
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         18176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                11730
_reflns_number_total             18176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400700t_si_002.cif
_cod_data_source_block           jm568b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4081419