Metallacycles of Porphyrins as Building Blocks in the Construction of Higher Order Assemblies through Axial Coordination of Bridging Ligands: Solution- and Solid-State Characterization of Molecular Sandwiches and Molecular Wires
Elisabetta Iengo; Ennio Zangrando; Romina Minatel; Enzo Alessio; Journal of the American Chemical Society 124 (2002) 1003–1013; doi:10.1021/ja016162s

data_4114608
_publ_section_title
;
 Metallacycles of Porphyrins as Building Blocks in the Construction of
 Higher Order Assemblies through Axial Coordination of Bridging Ligands:
 Solution- and Solid-State Characterization of Molecular Sandwiches and
 Molecular Wires
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1003
_journal_page_last               1013
_journal_paper_doi               10.1021/ja016162s
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'[C147 H90 Cl6 N21 O6 Ru3 Zn3] 0.5(C6 H14) 5.5(CH Cl3)'
_chemical_formula_sum            'C155.5 H102.5 Cl22.5 N21 O6 Ru3 Zn3'
_chemical_formula_weight         3653.30
_chemical_name_systematic
;
catena-[trans,cis,cis-RuCl2(CO)2(Zn.4'-cis-DpyP)]2 (mu-4,4'bipy) solvated
       cis-DpyP =(5,10-bis(4'pyridyl)-15-20-diphenylporphyrin)
;
_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                87.54(2)
_cell_angle_beta                 84.13(2)
_cell_angle_gamma                76.96(2)
_cell_formula_units_Z            2
_cell_length_a                   17.272(4)
_cell_length_b                   23.772(5)
_cell_length_c                   25.077(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9976(4)
_computing_cell_refinement       'MOSFLM (Leslie, 1992)'
_computing_data_reduction        'MOSFLM (Leslie, 1992)'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'WinGX 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  mar2000
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14124
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.271
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             3669
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14124
_refine_ls_number_restraints     915
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                8929
_reflns_number_total             14124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016162s_s3_1.cif
_cod_data_source_block           7
_cod_original_formula_sum        'C155.50 H102.50 Cl22.50 N21 O6 Ru3 Zn3'
_cod_database_code               4114608