Facile cobalt(III) template synthesis of novel branched hexadentate polyamine monocarboxylates.
Barfod, Rasmus; Eriksen, Jette; Golding, Bernard T.; Hammershøi, Anders; Jacobsen, Thomas Amos; Langkilde, Annette; Larsen, Sine; Mønsted, Ole; Sargeson, Alan M.; Sørensen, Henning Osholm; Dalton transactions (Cambridge, England : 2003)  (2005) 491–500; doi:10.1039/b416994h

data_7008097
_publ_section_title
;
 Facile cobalt(III) template synthesis of novel branched hexadentate
 polyamine monocarboxylates.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              491
_journal_page_last               500
_journal_paper_doi               10.1039/b416994h
_journal_year                    2005
_chemical_formula_moiety         'C12 H30 Co N5 O4 2+, 2(O3 S C F3 1-)'
_chemical_formula_sum            'C14 H30 Co F6 N5 O10 S2'
_chemical_formula_weight         665.48
_chemical_name_common            p-(Co(tren)((MeO)2CHCH2gly))(O3SCF3)2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3490(1)
_cell_length_b                   12.6570(1)
_cell_length_c                   21.2560(2)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.08
_cell_volume                     2515.23(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.4(5)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23691
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.089(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.726
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4997
_reflns_number_total             5690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416994h.txt
_cod_data_source_block           3
_cod_database_code               7008097