Directed Assembly of Transition-Metal-Coordinated Molecular Loops and Squares from Salen-Type Components. Examples of Metalation-Controlled Structural Conversion
Shih-Sheng Sun; Charlotte L. Stern; SonBinh T. Nguyen; Joseph T. Hupp; Journal of the American Chemical Society 126 (2004) 6314–6326; doi:10.1021/ja037378s

data_4112578
_publ_section_title
;
 Directed Assembly of Transition-Metal-Coordinated Molecular Loops and
 Squares from Salen-Type Components. Examples of Metalation-Controlled
 Structural Conversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6314
_journal_page_last               6326
_journal_paper_doi               10.1021/ja037378s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C212 H316 F24 N20 O40 P8 Pt4 S8'
_chemical_formula_weight         5525.45
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.323(3)
_cell_length_b                   21.521(9)
_cell_length_c                   26.931(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6560(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58946
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.81773
_exptl_absorpt_correction_T_min  0.43851
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.684
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.088
_refine_diff_density_max         3.143
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    idealized
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         15687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+63.4290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                11111
_reflns_number_total             15687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037378ssi20030721_010250.cif
_cod_data_source_block           compound-10
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