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_4321456
_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            'C11 H30 Br3 Co N6'
_chemical_formula_weight         545.07
_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_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             2000-02-10T16:49:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.170(4)
_cell_length_b                   10.623(3)
_cell_length_c                   12.362(4)
_cell_measurement_temperature    168(2)
_cell_volume                     1860.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21573
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    7.367
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_refine_diff_density_max         0.522
_refine_diff_density_min         -1.31
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.100(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3702
_reflns_number_total             3767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000325g_3.cif
_cod_data_source_block           psgo
_cod_database_code               4321456