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_4330714
_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         'C21 H16 N3 Pt1,F6 P1'
_chemical_formula_sum            'C21 H16 F6 N3 P Pt'
_chemical_formula_weight         650.44
_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                106.007(7)
_cell_angle_beta                 93.601(10)
_cell_angle_gamma                112.009(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8236(10)
_cell_length_b                   10.4423(8)
_cell_length_c                   12.1252(14)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     978.17(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_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      150.0(2)
_diffrn_measured_fraction_theta_full 0.9200
_diffrn_measured_fraction_theta_max 0.9200
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total
;
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17162
_diffrn_reflns_theta_full        70.3
_diffrn_reflns_theta_max         70.27
_diffrn_reflns_theta_min         3.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.862
_exptl_absorpt_correction_T_max  0.7429
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.44
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+1.9764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                3307
_reflns_number_total             3432
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic301593b_si_002_3.cif
_cod_data_source_block           PTPBPY
_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 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        978.17(18)
_cod_original_formula_sum        'C21 H16 F6 N3 P1 Pt1'
_cod_database_code               4330714