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_7024828
_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         'C29 H63 N7 Zn, 2(Cl O4)'
_chemical_formula_sum            'C29 H63 Cl2 N7 O8 Zn'
_chemical_formula_weight         774.13
_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             2009-08-03T11:48:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.830(3)
_cell_angle_beta                 94.964(3)
_cell_angle_gamma                117.163(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7770(10)
_cell_length_b                   8.8680(10)
_cell_length_c                   27.515(3)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.292
_cell_measurement_theta_min      2.927
_cell_volume                     1884.6(4)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
Bruker 6000 CCD detector on beamline 15 at Advanced Photon Source,
Argonne, Illinois, USA
;
_diffrn_measurement_method       '\p and \w scans'
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28352
_diffrn_reflns_theta_full        17.18
_diffrn_reflns_theta_max         17.18
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.343
_refine_ls_wR_factor_ref         0.3452
_reflns_number_gt                6184
_reflns_number_total             6365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b921930g.txt
_cod_data_source_block           gk203
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               7024828