Arylated versus Cyclometalated Platinum(II) Polypyridines: Photoluminescence from Pt(4'-R-trpy)Ph+ Systems (R = NMe2, N-Pyrrolidinyl, or 1-Pyrenyl)
Daniel P. Lazzaro; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 51 (2012) 10474–10476; doi:10.1021/ic301593b

data_4330712
_publ_contact_author_address
;Department of Chemistry
Purdue University
560 Oval Dr.
W. Lafayette
IN 47907-2084
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_section_title
;
 Arylated versus Cyclometalated Platinum(II) Polypyridines:
 Photoluminescence from Pt(4'-R-trpy)Ph+ Systems (R = NMe2,
 N-Pyrrolidinyl, or 1-Pyrenyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10474
_journal_page_last               10476
_journal_paper_doi               10.1021/ic301593b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C37 H24 N3 Pt1,C32 H12 B1 F24'
_chemical_formula_sum            'C69 H36 B F24 N3 Pt'
_chemical_formula_weight         1568.94
_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'
_cell_angle_alpha                75.0031(14)
_cell_angle_beta                 81.7004(13)
_cell_angle_gamma                87.9886(19)
_cell_formula_units_Z            4
_cell_length_a                   16.6148(7)
_cell_length_b                   18.0701(8)
_cell_length_c                   23.7571(10)
_cell_measurement_reflns_used    69933
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     6817.5(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9860
_diffrn_measured_fraction_theta_max 0.9860
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69933
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.8052
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       plate
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.10
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         2.34
_refine_diff_density_min         -2.11
_refine_ls_d_res_high            0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         23673
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0743P)^2^+57.1107P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.161
_refine_ls_wR_factor_ref         0.183
_reflns_number_gt                16284
_reflns_number_total             23673
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic301593b_si_002_1.cif
_cod_data_source_block           PYREPH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C69 H36 B1 F24 N3 Pt1'
_cod_database_code               4330712