Pyridyl-Based Pentadentate Ligands: Base-Catalyzed Hydrolysis of asym-[Co(dmptacn)Cl]2+
W. Gregory Jackson; Alistair J. Dickie; Rajumati Bhula; Josephine A. McKeon; Leone Spiccia; Suzanne J. Brudenell; David C. R. Hockless; Anthony C. Willis; Inorganic Chemistry 43 (2004) 6549–6556; doi:10.1021/ic040041m

data_4311726
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Pyridyl-Based Pentadentate Ligands: Base-Catalyzed Hydrolysis of
 asym-[Co(dmptacn)Cl]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6549
_journal_page_last               6556
_journal_paper_doi               10.1021/ic040041m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H25 Cl Co N5 2+, 2(Cl O4 -) '
_chemical_formula_sum            'C18 H25 Cl3 Co N5 O8'
_chemical_formula_weight         604.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-09-23
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1997-06-26  structure done by dcrh
2003-08-23  structure modified and cif produced by acw
;
_cell_angle_alpha                90
_cell_angle_beta                 105.34(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.162(2)
_cell_length_b                   12.934(3)
_cell_length_c                   16.724(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.0
_cell_volume                     2328.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08979
_diffrn_orient_matrix_UB_12      -0.01935
_diffrn_orient_matrix_UB_13      0.01244
_diffrn_orient_matrix_UB_21      -0.02268
_diffrn_orient_matrix_UB_22      -0.06398
_diffrn_orient_matrix_UB_23      -0.03424
_diffrn_orient_matrix_UB_31      0.00737
_diffrn_orient_matrix_UB_32      0.03887
_diffrn_orient_matrix_UB_33      -0.05017
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4580
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -1.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.747
_refine_ls_goodness_of_fit_ref   1.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0227
_refine_ls_shift/su_mean         0.0025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0506
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                3004
_reflns_number_total             4138
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic040041m_s1.cif
_cod_data_source_block           SB-5
_cod_original_cell_volume        2328.3(7)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C18 H25 Cl3 Co N5 O8 '
_cod_database_code               4311726