Linear Bimetallic Alkynylplatinum(II) Terpyridyl Complexes Bearingp-Phenylene Ethynylene Oligomers: Synthesis, Characterization, Aggregation, and Photophysical Properties
Xu, Peng; Wu, Haotian; Jia, Hongxing; Ye, Shifan; Du, Pingwu; Organometallics 33 (2014) 2738–; doi:10.1021/om500115s

data_4083480
_publ_section_title
;
 Linear Bimetallic Alkynylplatinum(II) Terpyridyl Complexes
 Bearingp-Phenylene Ethynylene Oligomers: Synthesis, Characterization,
 Aggregation, and Photophysical Properties
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2738
_journal_paper_doi               10.1021/om500115s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C68 H78 Cl14 N6 O8 Pt2'
_chemical_formula_weight         1993.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.3560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4183(4)
_cell_length_b                   18.7275(6)
_cell_length_c                   20.6091(8)
_cell_measurement_temperature    150(2)
_cell_volume                     3942.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23776
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  0.4963
_exptl_absorpt_correction_T_min  0.4291
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+11.8931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                6850
_reflns_number_total             8005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500115s_si_002.cif
_cod_data_source_block           hal_2s
_cod_depositor_comments          'Adding full bibliography for 4083480.cif.'
_cod_database_code               4083480