Ambidentate Pyridyl-carboxylate Ligands in the Coordination-Driven Self-Assembly of 2D Pt Macrocycles: Self-Selection for a Single Isomer
Ki-Whan Chi; Chris Addicott; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 126 (2004) 16569–16574; doi:10.1021/ja045542l

data_4113280
_publ_section_title
;
 Ambidentate Pyridyl-carboxylate Ligands in the Coordination-Driven
 Self-Assembly of 2D Pt Macrocycles: Self-Selection for a Single Isomer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16569
_journal_page_last               16574
_journal_paper_doi               10.1021/ja045542l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C88 H144 N2 O4 P8 Pt4,2(N O3),3(C H Cl3)'
_chemical_formula_sum            'C91 H147 Cl9 N4 O10 P8 Pt4'
_chemical_formula_weight         2804.30
_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                70.9567(6)
_cell_angle_beta                 69.6170(7)
_cell_angle_gamma                74.8414(14)
_cell_formula_units_Z            1
_cell_length_a                   13.1654(2)
_cell_length_b                   14.8448(2)
_cell_length_c                   16.6288(3)
_cell_measurement_reflns_used    8461
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.018
_cell_volume                     2839.31(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECt'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20964
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.4178
_exptl_absorpt_correction_T_min  0.2999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.143
_refine_diff_density_min         -4.790
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13409
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1462P)^2^+26.9617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                9428
_reflns_number_total             13409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045542lsi20040930_120114.cif
_cod_data_source_block           pjs209
_cod_database_code               4113280