Synthesis, Structure, and Optical Properties of Pt(II) and Pd(II) Complexes with Oxazolyl- and Pyridyl-Functionalized DPPM-Type Ligands: A Combined Experimental and Theoretical Study.
Zhang, Shuanming; Pattacini, Roberto; Braunstein, Pierre; De Cola, Luisa; Plummer, Edward; Mauro, Matteo; Gourlaouen, Christophe; Daniel, Chantal; Inorganic chemistry  (2014) 141124111704004–; doi:10.1021/ic501566u

data_4341848
_publ_section_title
;
 Synthesis, Structure, and Optical Properties of Pt(II) and Pd(II)
 Complexes with Oxazolyl- and Pyridyl-Functionalized DPPM-Type Ligands: A
 Combined Experimental and Theoretical Study.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141124111704004
_journal_paper_doi               10.1021/ic501566u
_journal_year                    2014
_chemical_formula_moiety         'C60 H48 N2 P4 Pt, 2(C H4 O)'
_chemical_formula_sum            'C62 H56 N2 O2 P4 Pt'
_chemical_formula_weight         1180.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7379(6)
_cell_length_b                   14.9479(7)
_cell_length_c                   23.4480(6)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5542.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'L. Spek, J. Appl.Cryst. 2003, 36, 7, B. Blessing, Acta Cryst, 1995, A51, 33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4733
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501566u_si_001.cif
_cod_data_source_block           5a_2MeOH
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341848