A Unique Mechanism for Base Catalyzed Hydrolysis of Pentaaminecobalt(III) Complexes Containing Picolyl Residues
Alistair J. Dickie; David C. R. Hockless; Anthony C. Willis; Josephine A. McKeon; W. Gregory Jackson; Inorganic Chemistry 42 (2003) 3822–3834; doi:10.1021/ic0206995

data_4313743
_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
;
 A Unique Mechanism for Base Catalyzed Hydrolysis of Pentaaminecobalt(III)
 Complexes Containing Picolyl Residues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3822
_journal_page_last               3834
_journal_paper_doi               10.1021/ic0206995
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C19 H27 Cl Co N5 2+,  Cl4 Zn 2-'
_chemical_formula_sum            'C19 H27 Cl5 Co N5 Zn'
_chemical_formula_weight         627.03
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2002-04-24
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1999-10-28 - Report on C19 H27 Cl5 Co N5 Zn
               by David C.R. Hockless
               for W. Greg Jackson, ADFA
2002-04-25 - acw compiles cif
2002-04-25 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.723(5)
_cell_length_b                   15.130(6)
_cell_length_c                   18.350(6)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      6.1
_cell_volume                     4921(3)
_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. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05027
_diffrn_orient_matrix_UB_12      -0.02586
_diffrn_orient_matrix_UB_13      -0.01256
_diffrn_orient_matrix_UB_21      -0.02240
_diffrn_orient_matrix_UB_22      0.06064
_diffrn_orient_matrix_UB_23      -0.00127
_diffrn_orient_matrix_UB_31      0.01245
_diffrn_orient_matrix_UB_32      0.00468
_diffrn_orient_matrix_UB_33      -0.05301
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4854
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        -0.33
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .736
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                2071
_reflns_number_total             4364
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0206995.cif
_cod_data_source_block           hockWGJ10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4921(2)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C19 H27 Cl5 Co N5 Zn '
_cod_database_code               4313743