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_4330715
_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         'C23 H21 N4 Pt1,F6 P1'
_chemical_formula_sum            'C23 H21 F6 N4 P Pt'
_chemical_formula_weight         693.51
_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'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                100.421(8)
_cell_angle_beta                 95.372(7)
_cell_angle_gamma                112.957(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5507(8)
_cell_length_b                   10.8950(10)
_cell_length_c                   12.2590(12)
_cell_measurement_reflns_used    16775
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     1136.1(2)
_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 0.8800
_diffrn_measured_fraction_theta_max 0.8800
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16775
_diffrn_reflns_theta_full        60.0
_diffrn_reflns_theta_max         72.04
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.859
_exptl_absorpt_correction_T_max  0.6799
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.67
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1112P)^2^+2.4469P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.141
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                3614
_reflns_number_total             3926
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic301593b_si_002_4.cif
_cod_data_source_block           PTDTPH
_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_cell_volume        1136.06(18)
_cod_original_formula_sum        'C23 H21 F6 N4 P1 Pt1'
_cod_database_code               4330715