Iron and cobalt complexes of 5,5'-di(methylene-N-aminoacidyl)-2,2'-bipyridyl ligands: ligand design for diastereoselectivity and anion bindingElectronic supplementary information (ESI) available: 1H NMR spectrum of [Co(1)3]3+ as a function of pH; 2D NOESY 1H NMR spectrum of [Co(1)3Cl2]+; 2D ROESY 1H NMR spectrum of [Co(1)3]3+. See http://www.rsc.org/suppdata/dt/b2/b208934c/
Telfer, Shane G.; Bernardinelli, Gérald; Williams, Alan F.; Dalton Transactions  (2003) 435–; doi:10.1039/b208934c

data_7012222
_publ_section_title
;
 Iron and cobalt complexes of
 5,5'-di(methylene-N-aminoacidyl)-2,2'-bipyridyl ligands: ligand design
 for diastereoselectivity and anion bindingElectronic supplementary
 information (ESI) available: 1H NMR spectrum of [Co(1)3]3+ as a
 function of pH; 2D NOESY 1H NMR spectrum of [Co(1)3Cl2]+; 2D ROESY 1H
 NMR spectrum of [Co(1)3]3+. See
 http://www.rsc.org/suppdata/dt/b2/b208934c/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              435
_journal_paper_doi               10.1039/b208934c
_journal_year                    2003
_chemical_formula_moiety
;
Co (C22 H32 N4 O4)3 Cl2 (Cl O4)7 (H2 O)12 (C2 H6 O)2
;
_chemical_formula_sum            'C70 H132 Cl9 Co N12 O54'
_chemical_formula_weight         2384.1
_chemical_name_systematic
;
tris(5,5'-di(methyl-N-valine)-2,2'-bipyridyl)cobalt(III)dichloride
heptaperchlorate dodecahydrate diethanol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2001-01-23
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2001-11-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.184(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   14.4363(9)
_cell_length_b                   20.2358(8)
_cell_length_c                   20.0112(14)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      4.0
_cell_volume                     5486.9(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34570
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .47
_exptl_absorpt_correction_T_max  .9580
_exptl_absorpt_correction_T_min  .8811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .12
_refine_diff_density_max         .686
_refine_diff_density_min         -.555
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_number_parameters     657
_refine_ls_number_reflns         7000
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .00029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                7000
_reflns_number_total             10617
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b208934c.txt
_cod_data_source_block           FLET
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5486.9(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C70 H132 N12 O54 Cl9 Co'
_cod_database_code               7012222