Cobalt(II) and Cobalt(III) Dipicolinate Complexes: Solid State, Solution, and in Vivo Insulin-like Properties
Luqin Yang; Debbie C. Crans; Susie M. Miller; Agnete la Cour; Oren P. Anderson; Peter M. Kaszynski; Michael E. Godzala; LaTanya D. Austin; Gail R. Willsky; Inorganic Chemistry 41 (2002) 4859–4871; doi:10.1021/ic020062l

data_4318506
_publ_section_title
;
 Cobalt(II) and Cobalt(III) Dipicolinate Complexes: Solid State, Solution,
 and in Vivo Insulin-like Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4859
_journal_page_last               4871
_journal_paper_doi               10.1021/ic020062l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C14 H14 Co N2 O11'
_chemical_formula_weight         445.20
_chemical_name_common            '[Co(H2dipic)(dipic)].3H2O'
_chemical_name_systematic
;
cobalt(II)(2,6-pyridinedicarboxylicacid)
(2,6-pyridinedicarboxylate)trihydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'hydrogen atoms found in map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.806(3)
_cell_length_b                   10.036(2)
_cell_length_c                   13.646(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1702.1(8)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    'refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2175
_reflns_number_total             4114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020062l_1.cif
_cod_data_source_block           saddc38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1702.1(6)
_cod_database_code               4318506