Kinetic Origin of the Chelate Effect. Base Hydrolysis, H-Exchange Reactivity, and Structures of syn,anti-[Co(cyclen)(NH3)2]3+ and syn,anti-[Co(cyclen)(diamine)]3+ Ions (diamine = H2N(CH2)2NH2, H2N(CH2)3NH2)
Andrea J. Clarkson; David A. Buckingham; Andrew J. Rogers; Allan G. Blackman; Charles R. Clark; Inorganic Chemistry 39 (2000) 4769–4775; doi:10.1021/ic000325g

data_4321454
_publ_section_title
;
 Kinetic Origin of the Chelate Effect. Base Hydrolysis, H-Exchange
 Reactivity, and Structures of syn,anti-[Co(cyclen)(NH3)2]3+ and
 syn,anti-[Co(cyclen)(diamine)]3+ Ions (diamine = H2N(CH2)2NH2,
 H2N(CH2)3NH2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4769
_journal_page_last               4775
_journal_paper_doi               10.1021/ic000325g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C10 H28 Cl3 Co N6 O12'
_chemical_formula_weight         589.66
_chemical_name_common            '[Co(cyclen)(1,2-diaminoethane)](ClO4)3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-03-05T09:13:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.892(2)
_cell_length_b                   15.285(3)
_cell_length_c                   15.466(3)
_cell_measurement_temperature    149(2)
_cell_volume                     2101.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.954
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                3550
_reflns_number_total             4011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000325g_1.cif
_cod_data_source_block           cycen
_cod_database_code               4321454