Bright Sky-Blue Phosphorescence of [n-Bu4N][Pt(4,6-dFppy)(CN)2]: Synthesis, Crystal Structure, and Detailed Photophysical Studies
Andreas F. Rausch; Uwe V. Monkowius; Manfred Zabel; Hartmut Yersin; Inorganic Chemistry 49 (2010) 7818–7825; doi:10.1021/ic100851b

data_4316396
_publ_contact_author_address
; Johannes Kepler Universit\"at Linz
Institut f\"ur Anorganische Chemie
Altenbergerstr. 69
4040 Linz
Austria
;
_publ_contact_author_email       uwe.monkowius@jku.at
_publ_contact_author_fax         +43-732-24689681
_publ_contact_author_name        ' Uwe Monkowius'
_publ_contact_author_phone       +43-732-24688814
_publ_section_title
;
 Bright Sky-Blue Phosphorescence of [n-Bu4N][Pt(4,6-dFppy)(CN)2]:
 Synthesis, Crystal Structure, and Detailed Photophysical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7818
_journal_page_last               7825
_journal_paper_doi               10.1021/ic100851b
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H36 N, C13 H6 F2 N3 Pt'
_chemical_formula_structural     '(C16 H36 N 1+), (C13 H6 F2 N3 Pt 1-)'
_chemical_formula_sum            'C29 H42 F2 N4 Pt'
_chemical_formula_weight         679.75
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6771(17)
_cell_length_b                   8.1679(5)
_cell_length_c                   18.4252(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.07
_cell_volume                     2961.3(4)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30547
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_correction_T_min  0.2459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                5121
_reflns_number_total             5651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100851b_si_002_1.cif
_cod_data_source_block           f088
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316396