Mixed cobalt(III) complexes with aromatic amino acids and diamines. III. Absolute structure of Λ-<i>trans</i>(O)-(1,2-diaminoethane-κ^2^<i>N</i>,<i>N</i>)bis(<i>S</i>-tyrosinato)cobalt(III) chloride tetrahydrate
Bogdanović, Goran A.; Miodragović, Djenana U.; Malinar, Mijat J.; Acta Crystallographica Section C 58 (2002) m338–m340; doi:10.1107/S0108270102006728

data_2012764
_publ_section_title
;Mixed cobalt(III) complexes with aromatic amino acids and diamines. III.
 Absolute structure of
 \L-<i>trans</i>(O)-(1,2-diaminoethane-\k^2^<i>N</i>,<i>N</i>)bis(<i>S</i>-tyrosinato)cobalt(III)
 chloride tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m338
_journal_page_last               m340
_journal_paper_doi               10.1107/S0108270102006728
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C9 H10 N O3)2 (C2 H8 N2)] Cl, 4H2 O'
_chemical_formula_moiety         'C20 H28 Co N4 O6 1+, Cl 1+, 4H2 O'
_chemical_formula_sum            'C20 H36 Cl Co N4 O10'
_chemical_formula_weight         586.91
_chemical_name_systematic
;
\L-trans(O)-(1,2-diaminoethane)bis(S-tyrosinato)cobalt(III) chloride
tetrahydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.232(3)
_cell_length_b                   15.348(5)
_cell_length_c                   10.539(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      11.28
_cell_volume                     1327.4(8)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL97, PARST (Nardelli, 1995) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Scheldrick, 1997)'
_diffrn_ambient_temperature      293(3)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11424
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Spek, 1990, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.008(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.7052P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4768
_reflns_number_total             5323
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1562.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012764
_cod_database_fobs_code          2012764