M3L2 metallo-cryptophanes: [2]catenane and simple cages
James J. Henkelis; Tanya K. Ronson; Lindsay P. Harding; Michaele J. Hardie; Chem.Commun. 47 (2011) 6560–; doi:10.1039/c1cc10806a

data_7106488
_publ_section_title
;
 M3L2 metallo-cryptophanes: [2]catenane and simple cages
;
_journal_name_full               Chem.Commun.
_journal_page_first              6560
_journal_paper_doi               10.1039/c1cc10806a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C114 H96 Cu3 N18 O45'
_chemical_formula_weight         2628.71
_chemical_name_common
;
hexaaquodi((+/-)-2,7,12-trimethoxy-3,8,13-tris(4-(5-
pyrimidyl)benzoyl)-10,15-dihydro-5H-
tribenzo(a,d,g)cyclononane)triscopper(ii) nitrate
;
_chemical_name_systematic
;
hexaaquodi[(+/-)-2,7,12-trimethoxy-3,8,13-tris[4-
(5-pyrimidyl)benzoyl]-10,15-dihydro-5H-
tribenzo[a,d,g]cyclononane]triscopper(II) nitrate
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.6949(7)
_cell_length_b                   16.6949(7)
_cell_length_c                   105.524(9)
_cell_measurement_temperature    150(2)
_cell_volume                     25471(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       129
_diffrn_reflns_limit_l_min       -129
_diffrn_reflns_number            195894
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8118
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0927
_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          0.3100
_refine_ls_wR_factor_ref         0.3215
_reflns_number_gt                4513
_reflns_number_total             5562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10806a.txt
_cod_data_source_block           c
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7106488