Complexes of a [2]rotaxane ligand with terminal terpyridine groups.
Mercer, Darren J.; Loeb, Stephen J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6385–6387; doi:10.1039/c1dt10569h

data_7015961
_publ_section_title
;
 Complexes of a [2]rotaxane ligand with terminal terpyridine groups.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6385
_journal_page_last               6387
_journal_paper_doi               10.1039/c1dt10569h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C130 H118 Cl2 F18 N20 O34 Ru2 S6'
_chemical_formula_weight         3311.84
_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                78.454(4)
_cell_angle_beta                 83.369(4)
_cell_angle_gamma                62.894(3)
_cell_formula_units_Z            1
_cell_length_a                   14.056(3)
_cell_length_b                   14.073(3)
_cell_length_c                   22.616(5)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.85
_cell_volume                     3900.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_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  0.1452
_diffrn_reflns_av_sigmaI/netI    0.2872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.1212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3350
_reflns_number_gt                4085
_reflns_number_total             13674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10569h.txt
_cod_data_source_block           dm18
_cod_original_cell_volume        3900.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015961