Synthesis and Properties of New Phosphorescent Red Light-Excitable Platinum(II) and Palladium(II) Complexes with Schiff Bases for Oxygen Sensing and Triplet-Triplet Annihilation-Based Upconversion
Sergey M. Borisov; Robert Saf; Roland Fischer; Ingo Klimant; Inorganic Chemistry 52 (2013) 1206–1216; doi:10.1021/ic301440k

data_4333650
_publ_section_title
;
 Synthesis and Properties of New Phosphorescent Red Light-Excitable
 Platinum(II) and Palladium(II) Complexes with Schiff Bases for Oxygen
 Sensing and Triplet-Triplet Annihilation-Based Upconversion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1206
_journal_page_last               1216
_journal_paper_doi               10.1021/ic301440k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C38.5 H45 Cl N6 O2 Pd'
_chemical_formula_weight         765.66
_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                69.299(2)
_cell_angle_beta                 84.4650(10)
_cell_angle_gamma                71.3980(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3376(4)
_cell_length_b                   15.5220(5)
_cell_length_c                   19.6685(7)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3609.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73282
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      0
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         20936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.402
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+10.6658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                15799
_reflns_number_total             20936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301440k_si_002.cif
_cod_data_source_block           rf268_fin
_cod_original_formula_sum        'C38.50 H45 Cl N6 O2 Pd'
_cod_database_code               4333650