Formation of trans(N)-bis(amino acidato)(2,2′-bipyridine)cobalt(III) complexes following the UV irradiation of amino acidatobis(2,2′bipyridine)cobalt(III) complexes in dimethyl sulfoxide
Hartshorn, Richard M.; Telfer, Shane G.; Journal of the Chemical Society, Dalton Transactions  (1999) 3217–; doi:10.1039/a904486h

data_7027590
_publ_section_title
;
 Formation of trans(N)-bis(amino
 acidato)(2,2&#x2032;-bipyridine)cobalt(III) complexes following the UV
 irradiation of amino acidatobis(2,2&#x2032;bipyridine)cobalt(III)
 complexes in dimethyl sulfoxide
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3217
_journal_paper_doi               10.1039/a904486h
_journal_year                    1999
_chemical_formula_sum            'C18 H25 Cl2 Co N4 Na O12.5'
_chemical_formula_weight         650.24
_chemical_name_systematic
;
trans(N)-bis(2-aminoisobutyrato)(2,2'-bipyridine)cobalt(III) perchlorate
sodium perchlorate
;
_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-97
_cell_angle_alpha                76.904(14)
_cell_angle_beta                 79.31(3)
_cell_angle_gamma                79.08(3)
_cell_formula_units_Z            2
_cell_length_a                   8.776(3)
_cell_length_b                   11.218(2)
_cell_length_c                   14.186(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      1.89
_cell_volume                     1320.7(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 Four Circle'
_diffrn_measurement_method       '\w scans'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7521
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        7.88
_diffrn_standards_interval_count 497
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3392
_reflns_number_total             6367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904486Hsup1.cif
_cod_data_source_block           fig2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1320.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H25 Cl2 Co N4 Na O12.50'
_cod_database_code               7027590