Long tailed cage amines: Synthesis, metal complexation, and structure.
Dittrich, Birger; Harrowfield, Jack M.; Koutsantonis, George A.; Nealon, Gareth L.; Skelton, Brian W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3433–3448; doi:10.1039/b921930g

data_7024827
_publ_section_title
;
 Long tailed cage amines: Synthesis, metal complexation, and structure.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3433
_journal_page_last               3448
_journal_paper_doi               10.1039/b921930g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H62 Cu N7, 3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C28 H66 Cl3 Cu N7 O14'
_chemical_formula_weight         894.77
_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_date             2009-06-11T18:55:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.803(10)
_cell_angle_beta                 91.411(10)
_cell_angle_gamma                119.620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5910(10)
_cell_length_b                   8.6340(10)
_cell_length_c                   31.316(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2001.5(5)
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type
;
PX1 beamline 3BM at the Australian Synchrotron
;
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.766
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29344
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+5.6985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                6468
_reflns_number_total             6666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b921930g.txt
_cod_data_source_block           gk165a
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7024827