Metallo-Supramolecular Self-Assembly: the Case of Triangle-Square Equilibria
Torsten Weilandt; Ralf W. Troff; Heidi Saxell; Kari Rissanen; Christoph A. Schalley; Inorganic Chemistry 47 (2008) 7588–7598; doi:10.1021/ic800334k

data_4305352
_publ_contact_author_address
;Institut f\"ur Chemie und Biochemie - Organische Chemie 
Freie Universit\"at Berlin
Takustr. 3, 
D-14195 Berlin
Germany
;
_publ_contact_author_email       schalley@chemie.fu-berlin.de
_publ_contact_author_fax         49(30)83856612
_publ_contact_author_name        'Christoph A. Schalley'
_publ_contact_author_phone       49(30)83852639
_publ_section_title
;
Metallo-Supramolecular Self-Assembly: the Case of Triangle-Square Equilibria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7588
_journal_page_last               7598
_journal_paper_doi               10.1021/ic800334k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C117 H108 N6 P6 Pd3, 6 (S O3 C F3), 2.25(C6 H6), 2.5(N C2 H3)'
_chemical_formula_sum            'C141.5 H129 F18 N8.5 O18 P6 Pd3 S6'
_chemical_formula_weight         3262.91
_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                96.6870(10)
_cell_angle_beta                 108.256(2)
_cell_angle_gamma                119.280(2)
_cell_formula_units_Z            2
_cell_length_a                   21.1746(4)
_cell_length_b                   21.2853(5)
_cell_length_c                   23.1441(5)
_cell_measurement_temperature    173(2)
_cell_volume                     8169.9(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1907
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3335
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         28780
_refine_ls_number_restraints     1966
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1110
_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^)+(0.1635P)^2^+17.3575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3194
_reflns_number_gt                14350
_reflns_number_total             28780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800334k_si_001_1.cif
_cod_data_source_block           7b
_cod_original_cell_volume        8169.9(3)
_cod_original_formula_sum        'C141.50 H129 F18 N8.50 O18 P6 Pd3 S6'
_cod_database_code               4305352