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_7008101
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C10 H24 Co N5 O2 2+, 2(Cl 1-), 2(H2 O) '
_chemical_formula_sum            'C10 H28 Cl2 Co N5 O4'
_chemical_formula_weight         412.204
_chemical_name_common            't-(Co(tren-engly)) Cl2 2(H2O)'
_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_method           maXus
_cell_angle_alpha                80.102(7)
_cell_angle_beta                 89.441(10)
_cell_angle_gamma                69.214(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8197(7)
_cell_length_b                   8.8710(11)
_cell_length_c                   11.3494(12)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      20.362
_cell_measurement_theta_min      0.838
_cell_volume                     816.55(16)
_computing_data_collection       KappaCCD
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52142
_diffrn_reflns_theta_full        35.01
_diffrn_reflns_theta_max         34.99
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.7233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                6928
_reflns_number_total             7165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416994h.txt
_cod_data_source_block           t-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        816.55(15)
_cod_original_sg_symbol_Hall     '-P 1          '
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C10 H28 Cl2 Co N5 O4 '
_cod_database_code               7008101