Rotational Control of a Dirhodium-Centered Supramolecular Four-Gear System by Ligand Exchange.
Sanada, Kazuma; Ube, Hitoshi; Shionoya, Mitsuhiko; Journal of the American Chemical Society 138 (2016) 2945–2948; doi:10.1021/jacs.5b13515

data_4130062
_publ_section_title
;
 Rotational Control of a Dirhodium-Centered Supramolecular Four-Gear
 System by Ligand Exchange.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2945
_journal_page_last               2948
_journal_paper_doi               10.1021/jacs.5b13515
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C122 H118 N2 O8 Rh2'
_chemical_formula_sum            'C122 H118 N2 O8 Rh2'
_chemical_formula_weight         1946.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                99.9773(7)
_cell_angle_beta                 105.8847(7)
_cell_angle_gamma                117.4669(7)
_cell_formula_units_Z            6
_cell_length_a                   27.1860(5)
_cell_length_b                   27.8325(5)
_cell_length_c                   33.4902(6)
_cell_measurement_reflns_used    73724
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     20250.0(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            201921
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6108.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.610
_refine_ls_extinction_coef       0.00104(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     3702
_refine_ls_number_reflns         90027
_refine_ls_number_restraints     3983
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                46032
_reflns_number_total             90027
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b13515_si_006.cif
_cod_data_source_block           131227
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