Concerted motions in supramolecular systems: metal-mediated assemblies of porphyrins that behave like nanometric step-machines
Elisabetta Iengo; Teresa Gatti; Ennio Zangrando; Maria Teresa Indelli; Franco Scandola; Enzo Alessio; Chem.Commun. 47 (2011) 1616–; doi:10.1039/c0cc03513k

data_7105891
_publ_section_title
;
 Concerted motions in supramolecular systems: metal-mediated assemblies of
 porphyrins that behave like nanometric step-machines
;
_journal_name_full               Chem.Commun.
_journal_page_first              1616
_journal_paper_doi               10.1039/c0cc03513k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C260 H160 Cl8 N36 O8 Ru4 Zn4, C H Cl3'
_chemical_formula_sum            'C261 H161 Cl11 N36 O8 Ru4 Zn4'
_chemical_formula_weight         4984.97
_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                70.59(2)
_cell_angle_beta                 70.86(2)
_cell_angle_gamma                66.84(3)
_cell_formula_units_Z            1
_cell_length_a                   20.743(4)
_cell_length_b                   20.688(4)
_cell_length_c                   21.045(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7626(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32030
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2526
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         10433
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                8769
_reflns_number_total             10433
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC03513K.TXT
_cod_data_source_block           2
_cod_original_cell_volume        7626(2)
_cod_database_code               7105891