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_7108828
_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         'C66 H70 Cu N2 O7 P2, B F4'
_chemical_formula_sum            'C66 H70 B Cu F4 N2 O7 P2'
_chemical_formula_weight         1215.53
_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                78.7330(10)
_cell_angle_beta                 72.8980(10)
_cell_angle_gamma                83.9640(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6380(5)
_cell_length_b                   14.9398(5)
_cell_length_c                   15.6669(6)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.76
_cell_volume                     2988.29(19)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47180
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.826
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         17435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.484
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1250
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3530
_refine_ls_wR_factor_ref         0.4038
_reflns_number_gt                10675
_reflns_number_total             17435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc37724a.txt
_cod_data_source_block           jfnmm120521
_cod_database_code               7108828