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_7008100
_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            'p-(Co(tren-engly)) ZnCl4'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n 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            4
_cell_length_a                   18.0055(7)
_cell_length_b                   11.8078(7)
_cell_length_c                   8.6392(3)
_cell_measurement_reflns_used    3599
_cell_measurement_temperature    122.4(5)
_cell_measurement_theta_max      20.362
_cell_measurement_theta_min      0.626
_cell_volume                     1836.74(14)
_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 .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00805
_diffrn_orient_matrix_UB_12      -0.09164
_diffrn_orient_matrix_UB_13      0.07029
_diffrn_orient_matrix_UB_21      0.08415
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      -0.00964
_diffrn_orient_matrix_UB_31      0.00500
_diffrn_orient_matrix_UB_32      0.03394
_diffrn_orient_matrix_UB_33      0.04368
_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  0.034
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55837
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         40.00
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .963
_refine_diff_density_min         -.846
_refine_diff_density_rms         .094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0308P)^2^+0.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                9859
_reflns_number_total             10073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416994h.txt
_cod_data_source_block           p-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        1836.74(16)
_cod_original_sg_symbol_Hall     'P 2c -2n      '
_cod_original_sg_symbol_H-M      'P n a 21      '
_cod_original_formula_sum        'C10 H24 Cl4 Co N5 O2 Zn '
_cod_database_code               7008100