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_7008099
_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+, Cl4 Zn 2- '
_chemical_formula_sum            'C10 H24 Cl4 Co N5 O2 Zn'
_chemical_formula_weight         512.450
_chemical_name_common            's-(Co(tren-engly)) ZnCl4'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4050(10)
_cell_length_b                   8.4970(5)
_cell_length_c                   23.116(2)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      20.362
_cell_measurement_theta_min      0.838
_cell_volume                     3811.5(4)
_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 .999
_diffrn_measured_fraction_theta_max .999
_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  0.025
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            169109
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .820
_refine_diff_density_min         -.666
_refine_diff_density_rms         .083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         16766
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+3.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                16089
_reflns_number_total             16766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416994h.txt
_cod_data_source_block           s-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        3811.5(5)
_cod_original_sg_symbol_Hall     'P 2c -2ac     '
_cod_original_sg_symbol_H-M      'P c a 21      '
_cod_original_formula_sum        'C10 H24 Cl4 Co N5 O2 Zn '
_cod_database_code               7008099