Complexes of cobalt(iii) with phenolate-containing polydentate ligands and bovine serum apo-transferrin: towards creating spectroscopic models for cobalt(iii)???tyrosinate interactions
Shongwe, Musa S.; Al-Hatmi, Said K. M.; Marques, Helder M.; Smith, Rachel; Nukada, Ryoji; Mikuriya, Masahiro; Journal of the Chemical Society, Dalton Transactions  (2002) 4064–; doi:10.1039/b202161g

data_7011609
_publ_section_title
;
 Complexes of cobalt(iii) with phenolate-containing polydentate ligands
 and bovine serum apo-transferrin: towards creating spectroscopic
 models for cobalt(iii)???tyrosinate interactions
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4064
_journal_paper_doi               10.1039/b202161g
_journal_year                    2002
_chemical_formula_moiety         'C5 H12 N +, C18 H14 Cl4 Co N2 O6 -'
_chemical_formula_structural     '(C5 H12 N) ((C9 H7 Cl2 N O3)2 Co)'
_chemical_formula_sum            'C23 H26 Cl4 Co N3 O6'
_chemical_formula_weight         641.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.75(1)
_cell_angle_beta                 95.45(1)
_cell_angle_gamma                100.36(1)
_cell_formula_units_Z            2
_cell_length_a                   11.440(3)
_cell_length_b                   12.608(3)
_cell_length_c                   9.745(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.9
_cell_volume                     1355.7(6)
_computing_cell_refinement       'Enraf-Nonius CAD4 diffractometer'
_computing_data_collection       'Enraf-Nonius CAD4 diffractometer'
_computing_data_reduction        'MolEN program package'
_computing_structure_refinement  'MolEN program package'
_computing_structure_solution    'MolEN program package'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5555
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.70
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_method    'flotation in hexane-carbon tetrachloride'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.0
_refine_ls_shift/esd_mean        0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.020|Fo|^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0352
_reflns_number_gt                3797
_reflns_number_total             5051
_reflns_threshold_expression     'I >3.0sigma(I)'
_cod_data_source_file            b202161g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.020|Fo|^2^
+ 1.0]' 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) +
0.020|Fo|^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1355.6(6)
_cod_database_code               7011609