Remarkable Bromination and Blue Emission of 9-Anthracenyl Pt(II) Complexes
Bao-Yu Wang; Alice Raphael Karikachery; Yunjing Li; Anupam Singh; Han Baek Lee; Wenfang Sun; Paul R. Sharp; Journal of the American Chemical Society 131 (2009) 3150–3151; doi:10.1021/ja809046p

data_4104274
_publ_contact_author_address
;125 Chemistry
University of Missouri
Columbia, MO 65211
USA
;
_publ_contact_author_email       sharpp@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_name        'Paul R. Sharp'
_publ_contact_author_phone       572-882-7715
_publ_section_title
;
 Remarkable Bromination and Blue Emission of 9-Anthracenyl Pt(II)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3150
_journal_page_last               3151
_journal_paper_doi               10.1021/ja809046p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C26 H37 Br3 P2 Pt'
_chemical_formula_weight         846.32
_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                70.2430(10)
_cell_angle_beta                 85.1440(10)
_cell_angle_gamma                82.5610(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3779(7)
_cell_length_b                   17.2149(14)
_cell_length_c                   19.5432(15)
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.21
_cell_volume                     2941.5(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
   L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
   ORTEP (Johnson, 1976), ORTEP 3 for Windows (L. J. Farrugia, 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
   SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  '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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20888
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    8.967
_exptl_absorpt_correction_T_max  0.1454
_exptl_absorpt_correction_T_min  0.1239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Data were corrected for decay and absorption using the program SADABS
   based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         4.468
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         12622
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+18.9879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                9029
_reflns_number_total             12622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809046p_si_002_3.cif
_cod_data_source_block           Pt(PEt3)2(Br)(2,10-dibromoanthracen-1-yl)_(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4104274