Aminoguanidinium Hydrolysis Effected by a Hydroxo-Bridged Dicobalt(II) Complex as a Functional Model for Arginase and Catalyzed by Mononuclear Cobalt(II) Complexes
Chuan He; Stephen J. Lippard; Journal of the American Chemical Society 120 (1998) 105–113; doi:10.1021/ja972524d

data_4116655
_publ_section_title
;
 Aminoguanidinium Hydrolysis Effected by a Hydroxo-Bridged Dicobalt(II)
 Complex as a Functional Model for Arginase and Catalyzed by Mononuclear
 Cobalt(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              105
_journal_page_last               113
_journal_paper_doi               10.1021/ja972524d
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C38.25 H65.75 Co2 N4 O20.38'
_chemical_formula_weight         1025.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                70.3790(10)
_cell_angle_beta                 89.5860(10)
_cell_angle_gamma                85.6410(10)
_cell_formula_units_Z            4
_cell_length_a                   11.6456(2)
_cell_length_b                   18.8160(2)
_cell_length_c                   23.1313(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4759.59(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20697
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.777
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             2161
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_obs          0.0597
_refine_ls_shift/esd_max         0.030
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+8.7524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1664
_refine_ls_wR_factor_obs         0.1456
_reflns_number_observed          9044
_reflns_number_total             12927
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972524d_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+8.7524P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+8.7524P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116655