Facile Self-Assembly of Predesigned Neutral 2D Pt-Macrocycles via a New Class of Rigid Oxygen Donor Linkers
Neeladri Das; Partha Sarathi Mukherjee; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 125 (2003) 13950–13951; doi:10.1021/ja037788g

data_4114361
_publ_section_title
;
 Facile Self-Assembly of Predesigned Neutral 2D Pt-Macrocycles via a New
 Class of Rigid Oxygen Donor Linkers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13950
_journal_page_last               13951
_journal_paper_doi               10.1021/ja037788g
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C96 H152 Cl8 O8 P8 Pt4'
_chemical_formula_weight         2745.90
_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                79.8348(10)
_cell_angle_beta                 74.1654(11)
_cell_angle_gamma                73.5959(12)
_cell_formula_units_Z            1
_cell_length_a                   11.8720(2)
_cell_length_b                   12.8355(3)
_cell_length_c                   20.9817(4)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      1.018
_cell_volume                     2933.55(10)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20264
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.092
_exptl_absorpt_correction_T_max  0.5574
_exptl_absorpt_correction_T_min  0.2688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.492
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         13276
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+11.0570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                10141
_reflns_number_total             13276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037788gsi20031001_062803_1.cif
_cod_data_source_block           complex(3a)
_cod_database_code               4114361