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_4316397
_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_compound_source        'see text'
_chemical_formula_moiety         '2(C22 H13 Cl F4 N2 Pt), (C D CL3)'
_chemical_formula_sum            'C45 H27 Cl5 F8 N4 Pt2'
_chemical_formula_weight         1343.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.689(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9324(11)
_cell_length_b                   30.713(2)
_cell_length_c                   13.3727(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      1.92
_cell_volume                     4362.6(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50743
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.786
_exptl_absorpt_correction_T_max  0.4451
_exptl_absorpt_correction_T_min  0.2212
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.134
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.0715P)^2^+15.4240P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                6411
_reflns_number_total             7884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100851b_si_002_2.cif
_cod_data_source_block           e309
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316397