Synthesis, Characterization, Luminescence, and Non-linear Optical Properties of Oxadiazole- and Truxene-Containing Platinum(II) Alkynyl Complexes with Donor-Acceptor Functionalities
Carmen Ka Man Chan; Chi-Hang Tao; Hoi-Lam Tam; Nianyong Zhu; Vivian Wing-Wah Yam; Kok-Wai Cheah; Inorganic Chemistry 48 (2009) 2855–2864; doi:10.1021/ic8017979

data_4301773
_publ_section_title
;
Synthesis, Characterization, Luminescence, and Non-linear Optical
Properties of Oxadiazole- and Truxene-Containing Platinum(II) Alkynyl
Complexes with Donor-Acceptor Functionalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2855
_journal_page_last               2864
_journal_paper_doi               10.1021/ic8017979
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C57 H66'
_chemical_formula_sum            'C57 H66'
_chemical_formula_weight         751.10
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.570(3)
_cell_length_b                   18.708(4)
_cell_length_c                   15.787(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4893.8(17)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32031
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                3199
_reflns_number_total             8174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017979_si_002.cif
_cod_data_source_block           mar1894b
_cod_database_code               4301773