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_4116657
_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            'C62 H84 Cl Co2 N7 O16'
_chemical_formula_weight         1336.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5097(5)
_cell_length_b                   17.9514(4)
_cell_length_c                   14.1510(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6480.2(2)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37716
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             2816
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         0.353
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+6.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1349
_reflns_number_observed          6075
_reflns_number_total             7793
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972524d_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+6.3998P] 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^+6.3998P] 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               4116657