Dynamic Equilibrium of a Supramolecular Dimeric Rhomboid and Trimeric Hexagon and Determination of Its Thermodynamic Constants
Takuya Yamamoto; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 125 (2003) 12309–12317; doi:10.1021/ja0302984

data_4114218
_publ_section_title
;
 Dynamic Equilibrium of a Supramolecular Dimeric Rhomboid and Trimeric
 Hexagon and Determination of Its Thermodynamic Constants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12309
_journal_page_last               12317
_journal_paper_doi               10.1021/ja0302984
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C58 H68 F12 N6 O13 P4 Pt2 S4'
_chemical_formula_weight         1927.48
_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                99.1060(10)
_cell_angle_beta                 95.7620(10)
_cell_angle_gamma                99.2140(10)
_cell_formula_units_Z            1
_cell_length_a                   8.77470(10)
_cell_length_b                   8.89800(10)
_cell_length_c                   24.3946(4)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1840.88(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12345
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+2.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                7738
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0302984_3.cif
_cod_data_source_block           compound3b
_cod_database_code               4114218