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_4112579
_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            'C55 H63 F3 N4 O6 P2 Pt S'
_chemical_formula_weight         1222.18
_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                81.740(2)
_cell_angle_beta                 79.988(2)
_cell_angle_gamma                85.836(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0905(15)
_cell_length_b                   18.562(2)
_cell_length_c                   20.621(2)
_cell_measurement_temperature    153(2)
_cell_volume                     5249.9(9)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48126
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.2972
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_refine_diff_density_max         3.127
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         24450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.3373
_reflns_number_gt                12433
_reflns_number_total             24450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037378ssi20030721_010358.cif
_cod_data_source_block           compound-11
_cod_original_cell_volume        5249.8(10)
_cod_database_code               4112579