Reduction of a Redox-Active Ligand Drives Switching in a Cu(I) Pseudorotaxane by a Bimolecular Mechanism
Kristy A. McNitt; Kumar Parimal; Andrew I. Share; Albert C. Fahrenbach; Edward H. Witlicki; Maren Pink; D. Kwabena Bediako; Christina L. Plaisier; Nga Le; Lee P. Heeringa; Douglas A. Vander Griend; Amar H. Flood; Journal of the American Chemical Society 131 (2009) 1305–1313; doi:10.1021/ja8085593

data_4103824
_publ_section_title
;
 Reduction of a Redox-Active Ligand Drives Switching in a Cu(I)
 Pseudorotaxane by a Bimolecular Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1305
_journal_page_last               1313
_journal_paper_doi               10.1021/ja8085593
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'C92 H84 Cu2 N10 O14, 1.65 C H2 Cl2, 2 (F6 P), H2 O'
_chemical_formula_sum            'C93.64 H89.29 Cl3.29 Cu2 F12 N10 O15 P2'
_chemical_formula_weight         2128.25
_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                87.145(3)
_cell_angle_beta                 85.910(4)
_cell_angle_gamma                66.989(3)
_cell_formula_units_Z            2
_cell_length_a                   13.396(2)
_cell_length_b                   14.841(3)
_cell_length_c                   24.848(4)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      2.2
_cell_volume                     4534.1(14)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
'0.5 degree frames measured for 3 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75130
_diffrn_reflns_theta_full        14.21
_diffrn_reflns_theta_max         14.21
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.743765
_exptl_absorpt_correction_T_min  0.577915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, G. Sheldrick, 2008'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2186
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         13969
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1367P)^2^+30.6017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                10382
_reflns_number_total             13969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8085593_si_002.cif
_cod_data_source_block           08512
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4103824