Cu(II) assisted self-sorting towards pseudorotaxane formation
Subrata Saha; I. Ravikumar; Pradyut Ghosh; Chem.Commun. 47 (2011) 6272–; doi:10.1039/c1cc10472a

data_7106474
_publ_section_title
;
 Cu(II) assisted self-sorting towards pseudorotaxane formation
;
_journal_name_full               Chem.Commun.
_journal_page_first              6272
_journal_paper_doi               10.1039/c1cc10472a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C34 H42 Cl2 Cu N7 O13'
_chemical_formula_weight         891.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.638(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.328(2)
_cell_length_b                   29.816(6)
_cell_length_c                   15.503(3)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.43
_cell_measurement_theta_min      2.32
_cell_volume                     4061.0(15)
_computing_cell_refinement       'BRUKER SMART APEXII'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX II WITH CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.1454
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14451
_diffrn_reflns_theta_full        18.22
_diffrn_reflns_theta_max         18.22
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0294P)^2^+11.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1667
_reflns_number_total             2890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10472a.txt
_cod_data_source_block           test2
_cod_original_cell_volume        4061.0(14)
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7106474