Dynamic topomerization of Cu(I)=complexed pseudorotaxanes
Meera Mohankumar; Michel Holler; Michel Schmitt; Jean-Pierre Sauvage; Jean-Francois Nierengarten; Chem.Commun. 49 (2012) 1261–; doi:10.1039/c2cc37724a

data_7108829
_publ_section_title
;
 Dynamic topomerization of Cu(I)=complexed pseudorotaxanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1261
_journal_paper_doi               10.1039/c2cc37724a
_journal_volume                  49
_journal_year                    2012
_chemical_formula_moiety         'C56 H66 Cu N2 O6 P2, B F4, C2 H5 O0.5'
_chemical_formula_sum            'C58 H71 B Cu F4 N2 O6.5 P2'
_chemical_formula_weight         1112.46
_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                106.6420(10)
_cell_angle_beta                 106.2010(10)
_cell_angle_gamma                91.4020(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7950(7)
_cell_length_b                   13.2034(7)
_cell_length_c                   19.7058(11)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.26
_cell_volume                     2805.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36543
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The residual electron density was assigned to half a molecule of the
diethylether solvent [48/2= 24 e per asymmetric unit; half a molecule
of C4H10O1 would give 21 e].
;
_refine_diff_density_max         1.879
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         13533
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1853P)^2^+0.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2942
_reflns_number_gt                8630
_reflns_number_total             13533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc37724a.txt
_cod_data_source_block           jfnmm120628
_cod_original_formula_sum        'C58 H71 B Cu F4 N2 O6.50 P2'
_cod_database_code               7108829