Supramolecular Recognition. Terpyridyl Palladium and Platinum Molecular Clefts and Their Association with Planar Platinum Complexes
Andrew J. Goshe; Ian M. Steele; B. Bosnich; Journal of the American Chemical Society 125 (2003) 444–451; doi:10.1021/ja028910z

data_4113390
_publ_section_title
;
 Supramolecular Recognition. Terpyridyl Palladium and Platinum Molecular
 Clefts and Their Association with Planar Platinum Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              444
_journal_page_last               451
_journal_paper_doi               10.1021/ja028910z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C81 H72 Cl2 F12 N10 O2 Pt3 Sb2'
_chemical_formula_weight         2345.16
_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                98.52(3)
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                102.70(3)
_cell_formula_units_Z            2
_cell_length_a                   10.500(2)
_cell_length_b                   19.809(4)
_cell_length_c                   21.842(4)
_cell_measurement_temperature    110(5)
_cell_volume                     4330.3(17)
_computing_cell_refinement       'SAINT-6.22 (Bruker AXS, 2001)'
_computing_data_collection       'SMART-5.622 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT-6.22 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(5)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_monochromator  diamond(111)
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           monochromatic
_diffrn_radiation_wavelength     0.72588
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31105
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.582
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             2244
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.691
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+66.2630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                6508
_reflns_number_total             8446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028910z-2_s2.cif
_cod_data_source_block           andy07s
_cod_original_cell_volume        4330.2(15)
_cod_database_code               4113390