Controlling Emission Energy, Self-Quenching, and Excimer Formation in Highly Luminescent N^C^N-Coordinated Platinum(II) Complexes
Sarah J. Farley; David L. Rochester; Amber L. Thompson; Judith A. K. Howard; J. A. Gareth Williams; Inorganic Chemistry 44 (2005) 9690–9703; doi:10.1021/ic051049e

data_4310211
_publ_contact_author             'Amber L. Thompson'
_publ_contact_author_email       A.L.Thompson@durham.ac.uk
_publ_section_title
;
Controlling Emission Energy, Self-Quenching, and Excimer Formation in
Highly Luminescent N^C^N-Coordinated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9690
_journal_page_last               9703
_journal_paper_doi               10.1021/ic051049e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C17 H13 Cl N2 Pt'
_chemical_formula_sum            'C17 H13 Cl N2 Pt'
_chemical_formula_weight         475.83
_chemical_melting_point          ?
_chemical_name_systematic
; 
 [3,5-di(2-pyridyl)toluene]platinum(II) chloride 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2404(7)
_cell_length_b                   9.0397(4)
_cell_length_c                   18.7208(8)
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.301
_cell_measurement_theta_min      2.370
_cell_volume                     2908.7(2)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SMART-NT V6.1 (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w-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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27460
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    9.825
_exptl_absorpt_correction_T_max  0.4035
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
; 
XPREP (SHELXTL,1997) 
Faces: 
 0.00  1.00  0.00     0.050 
 0.00 -1.00  0.00     0.050 
 1.00  0.00  0.00     0.120 
 0.00  0.00  1.00     0.090 
 0.00  0.00 -1.00     0.090 
-1.00  0.00  1.00     0.040 
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                6157
_reflns_number_total             7180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051049esi20050625_074500_1.cif
_cod_data_source_block           '[PtL^3^Cl]'
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not measured' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310211