Structures, Photoluminescence, and Reversible Vapoluminescence Properties of Neutral Platinum(II) Complexes Containing Extended π-Conjugated Cyclometalated Ligands
Steven C. F. Kui; Stephen Sin-Yin Chui; Chi-Ming Che; Nianyong Zhu; Journal of the American Chemical Society 128 (2006) 8297–8309; doi:10.1021/ja061422x

data_4110667
_publ_section_title
;
 Structures, Photoluminescence, and Reversible Vapoluminescence Properties
 of Neutral Platinum(II) Complexes Containing Extended \p-Conjugated
 Cyclometalated Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8297
_journal_page_last               8309
_journal_paper_doi               10.1021/ja061422x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C75 H52 N2 P2 Pt2'
_chemical_formula_weight         1433.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               'Stephen Chui'
_audit_creation_date             2005-02-12T02:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-12T02:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.556(11)
_cell_angle_beta                 102.217(9)
_cell_angle_gamma                96.998(11)
_cell_formula_units_Z            4
_cell_length_a                   15.4978(20)
_cell_length_b                   19.3316(25)
_cell_length_c                   21.3081(25)
_cell_volume                     6188.6(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2005-02-12T02:52|1B|Stephen_Chui|Philips_X-pert_APD
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        49.99
_pd_meas_2theta_range_min        2.99
_pd_phase_name
'desolvated form of [Pt(CNC)]2(dppm) - HKU DATA'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        49.99
_pd_proc_2theta_range_min        2.99
_pd_proc_info_datetime           2005-02-12T02:52:39
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    37.7069     2:    38.2871     3:   -145.966     4:   -146.132    
      5:   -15.0683     6:    70.7626     7:   -7.14311     8:   -15.7181    
      9:    7.91974    10:    5.75458    11:    20.3492    12:    14.9976    
     13:    47.1841    14:    50.5798    15:    7.61930    16:    64.5403    
     17:    49.5575    18:    42.3320    19:    42.0457    20:    26.3837    
     21:    29.2600    22:    41.0017    23:    54.1644    24:    22.2303    
     25:    35.9335    26:    17.0851    27:    32.8529    28:    31.8899    
     29:    25.1434    30:    11.1845    31:    26.9993    32:    25.0125    
     33:    21.0929    34:    32.5578    35:    33.4511    36:    31.2169    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   2.05703  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.11489, Max=   2.95026
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0797
_pd_proc_ls_prof_wR_expected     0.1042
_pd_proc_ls_prof_wR_factor       0.1123
_refine_ls_goodness_of_fit_all   2.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_restraints     1048
_refine_ls_R_Fsqd_factor         0.66538
_refine_ls_shift/su_max          0.55
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        1.818
_reflns_d_resolution_low         20.812
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             2946
_cod_data_source_file            ja061422xsi20060301_040711.cif
_cod_data_source_block           1B_publ
_cod_original_cell_volume        6188.6(13)
_cod_database_code               4110667
_cod_database_fobs_code          4110667
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000