Tuning the Structural and Photophysical Properties of Cationic Pt(II) Complexes Bearing Neutral Bis(triazolyl)pyridine Ligands.
Allampally, Naveen Kumar; Daniliuc, Constantin-Gabriel; Strassert, Cristian A.; De Cola, Luisa; Inorganic chemistry 54 (2015) 1588–1596; doi:10.1021/ic5025636

data_4342206
_publ_section_title
;
 Tuning the Structural and Photophysical Properties of Cationic Pt(II)
 Complexes Bearing Neutral Bis(triazolyl)pyridine Ligands.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1588
_journal_page_last               1596
_journal_paper_doi               10.1021/ic5025636
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C21 H15 Cl F6 N7 P Pt'
_chemical_formula_weight         740.91
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.6970(10)
_cell_angle_beta                 87.1120(10)
_cell_angle_gamma                83.7480(10)
_cell_formula_units_Z            4
_cell_length_a                   6.8613(2)
_cell_length_b                   17.8733(4)
_cell_length_c                   20.9936(4)
_cell_measurement_reflns_used    5494
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2442.96(10)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    5.990
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+31.7903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                7478
_reflns_number_total             8390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5025636_si_003.cif
_cod_data_source_block           fro6579
_cod_depositor_comments
'Adding full bibliography for 4342206--4342209.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342206